Evidence for an ultrafast breakdown of the BeO band structure due to swift argon and xenon ions.

Science.gov (United States)

Schiwietz, G; Czerski, K; Roth, M; Grande, P L; Koteski, V; Staufenbiel, F

2010-10-29

Auger-electron spectra associated with Be atoms in the pure metal lattice and in the stoichiometric oxide have been investigated for different incident charged particles. For fast incident electrons, for Ar7+ and Ar15+ ions as well as Xe15+ and Xe31+ ions at velocities of 6% to 10% the speed of light, there are strong differences in the corresponding spectral distributions of Be-K Auger lines. These differences are related to changes in the local electronic band structure of BeO on a femtosecond time scale after the passage of highly charged heavy ions.

Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS

International Nuclear Information System (INIS)

Dong, Ming; Zhang, Jinfeng; Yu, Jiaguo

2015-01-01

Semiconductor zinc sulphide (ZnS) has two common phases: hexagonal wurtzite and cubic zinc-blende structures. The crystal structures, energy band structures, density of states (DOS), bond populations, and optical properties of wurtzite and zinc-blende ZnS were investigated by the density functional theory of first-principles. The similar band gaps and DOS of wurtzite and zinc-blende ZnS were found and implied the similarities in crystal structures. However, the distortion of ZnS 4 tetrahedron in wurtzite ZnS resulted in the production of spontaneous polarization and internal electric field, which was beneficial for the transfer and separation of photogenerated electrons and holes

Lattice stability of metastable AlN and wurtzite-to-rock-salt structural transformation by CALPHAD modeling

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yanhui, E-mail: yanhui.z@hotmail.com [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials-Applied Materials Physics (IAM-AWP), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016, Shenyang (China); Franke, Peter; Li, Dajian; Seifert, Hans Jürgen [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials-Applied Materials Physics (IAM-AWP), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

2016-12-01

Reliable lattice stability of cubic AlN with rock-salt structure (rs-AlN) is the prerequisite of accurate thermodynamic modeling of cubic (M, Al)N solid solutions (M = Ti, Zr, Cr etc.). In order to derive the Gibbs energy of metastable rs-AlN, and then its lattice stability, we did the pressure-temperature (P-T) assessment of AlN phases by equations-of-state modeling. Meanwhile, the molar volumes and the heat capacities of wurtzite and rock-salt AlN, as well as the wurtzite-to-rock-salt structural transition at high P&T were successfully incorporated in CALPHAD-type database by integrating thermodynamic data from experiments and ab-initio calculations. These results promise subsequent investigations on phase stabilities and transitions of solid solutions with AlN component and the development of novel multicomponent coatings. - Highlights: • Phase stability investigation for novel multi-component metastable coatings. • Structural transition at high temperature and high pressure. • Integrating thermodynamic data from ab-initio calculations and experiments. • Thermal expansion, isothermal compressibility and heat capacity of w-AlN and rs-AlN.

Ceramic BeO exoelectron dosimeters for tritium and radon monitoring

International Nuclear Information System (INIS)

Gammage, R.B.

1979-01-01

An environmental monitoring device with BeO ceramic dosimeters can be used to measure 222 Rn in dwellings. Radon diffuses into a porous hemispheric chamber and the radon daughters are electrostatically collected on aluminized Mylar foil covering the BeO dosimeter that records the alpha activity. A 10:1 signal-to-background ratio results from a radon exposure of only pCi-h/l. This high sensitivity makes accurate radon measurement possible within one day, even at near background levels of a few tenths pCi/l. The BeO exoelectron dosimeter is also uniquely suited for monitoring occupational exposure to insoluble tritium gas. At one-fifth the maximum permissible concentration, exposure for 8 hours gives a 10:1 signal-to-background exoelectron response to the low energy beta rays. Compensation for any exoelectron response caused by photon radiation can be made by reading the thermoluminescence. The tritium exposure produces negligible thermoluminescence. Progress in these and other applications is now totally dependent on achieving reliability and long-term stability of the exoelectron dosimeter

Synthesis of [100] Wurtzite InN Nanowires and [011] Zinc-Blende InN Nanorods

International Nuclear Information System (INIS)

Chao, Nie; Rong, Zhang; Zi-Li, Xie; Xiang-Qiang, Xiu; Bin, Liu; De-Yi, Fu; Qi-Jia, Liu; Ping, Han; Shu-Lin, Gu; Yi, Shi; You-Dou, Zheng

2008-01-01

One-dimensional wurtzite InN nanowires and zincblende InN nanorods are prepared by chemical vapour deposition (CVD) method on natural cleavage plane (110) of GaAs. The growth direction of InN nanowires is [100], with wurtzite structure. The stable crystal structure of InN is wurtzite (w-InN), zincblende structure (z-InN) is only reported for 2D InN crystals before. However, in this work, the zincblende InN nanorods [011] are synthesized and characterized. The SEM and TEM images show that every nanorod shapes a conical tip, which can be explained by the anisotropy of growth process and the theory of Ehrlich–Schwoebel barrier. (condensed matter: structure, mechanical and thermal properties)

Wurtzite InP nanowire arrays grown by selective area MOCVD

International Nuclear Information System (INIS)

Chu, Hyung-Joon; Stewart, Lawrence; Yeh, Ting-Wei; Dapkus, P.D.

2010-01-01

InP nanowires are a unique material phase because this normally zincblende material forms in the wurtzite crystal structure below a critical diameter owing to the contribution of sidewalls to the total formation energy. This may allow control of the carrier transport and optical properties of InP nanowires for applications such as nano scale transistors, lasers and detectors. In this work, we describe the fabrication of InP nanowire arrays by selective area growth using MOCVD in the diameter range where the wurtzite structure is formed. The spatial growth rate in selective area growth is modeled by a diffusion model for the precursors. The proposed model achieves an average error of 9%. Electron microscopy shows that the grown InP nanowires are in the wurtzite crystal phase with many stacking faults. The threshold diameter of the crystal phase transition of InP nanowires is larger than the thermodynamic estimation. In order to explain this tendency, we propose a surface kinetics model based on a 2 x 2 reconstruction. This model can explain the increased tendency for wurtzite nanowire formation on InP (111)A substrates and the preferred growth direction of binary III-V compound semiconductor nanowires. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Energy and spectrum of BeO molecule under the electric field from different directions

NARCIS (Netherlands)

Jiang, M.; Guo, F. J.; Yan, A. Y.; Zhang, C. W.; Miao, F.

2010-01-01

Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are

Optical properties of single wurtzite/zinc-blende ZnSe nanowires grown at low temperature

Energy Technology Data Exchange (ETDEWEB)

Zannier, V. [IOM-CNR Laboratorio TASC, S. S. 14, Km. 163.5, I-34149 Trieste (Italy); Department of Physics, University of Trieste, Via Valerio 2, I-34127 Trieste (Italy); Cremel, T.; Kheng, K. [Univ. Grenoble Alpes, F-38000 Grenoble (France); CEA, INAC-SP2M, « Nanophysique et Semiconducteurs » Group, F-38000 Grenoble (France); Artioli, A.; Ferrand, D. [Univ. Grenoble Alpes, F-38000 Grenoble (France); CNRS, Institut Néel, « Nanophysique et Semiconducteurs » Group, F-38000 Grenoble (France); Grillo, V. [IMEM-CNR, Parco Area delle Scienze 37/A, I-43010 Parma (Italy); S3 NANO-CNR, Via Campi 213/A, I-41125 Modena (Italy); Rubini, S. [IOM-CNR Laboratorio TASC, S. S. 14, Km. 163.5, I-34149 Trieste (Italy)

2015-09-07

ZnSe nanowires with a dominant wurtzite structure have been grown at low temperature (300 °C) by molecular beam epitaxy assisted by solid Au nanoparticles. The nanowires emission is polarized perpendicularly to their axis in agreement with the wurtzite selection rules. Alternations of wurtzite and zinc-blende regions have been observed by transmission electron microscopy, and their impact on the nanowires optical properties has been studied by microphotoluminescence. The nanowires show a dominant intense near-band-edge emission as well as the ZnSe wurtzite free exciton line. A type II band alignment between zinc-blende and wurtzite ZnSe is evidenced by time-resolved photoluminescence. From this measurement, we deduce values for the conduction and valence band offsets of 98 and 50 meV, respectively.

100-nm thick single-phase wurtzite BAlN films with boron contents over 10%

KAUST Repository

Li, Xiaohang; Wang, Shuo; Liu, Hanxiao; Ponce, Fernando A.; Detchprohm, Theeradetch; Dupuis, Russell D.

2017-01-01

Growing thicker BAlN films while maintaining single-phase wurtzite structure and boron content over 10% has been challenging. In this study, we report on the growth of 100 nm-thick single-phase wurtzite BAlN films with boron contents up to 14.4% by MOCVD. Flow-modulated epitaxy was employed to increase diffusion length of group-III atoms and reduce parasitic reactions between the metalorganics and NH3. A large growth efficiency of ∼2000 μm mol−1 was achieved as a result. Small B/III ratios up to 17% in conjunction with high temperatures up to 1010 °C were utilized to prevent formation of the cubic phase and maintain wurtzite structure.

100-nm thick single-phase wurtzite BAlN films with boron contents over 10%

KAUST Repository

Li, Xiaohang

2017-01-11

Growing thicker BAlN films while maintaining single-phase wurtzite structure and boron content over 10% has been challenging. In this study, we report on the growth of 100 nm-thick single-phase wurtzite BAlN films with boron contents up to 14.4% by MOCVD. Flow-modulated epitaxy was employed to increase diffusion length of group-III atoms and reduce parasitic reactions between the metalorganics and NH3. A large growth efficiency of ∼2000 μm mol−1 was achieved as a result. Small B/III ratios up to 17% in conjunction with high temperatures up to 1010 °C were utilized to prevent formation of the cubic phase and maintain wurtzite structure.

Evaluation of thermoluminescent BeO samples in standard radiotherapy beams; Avaliacao de amostras termoluminescentes de BeO em feixes padroes de radioterapia

Energy Technology Data Exchange (ETDEWEB)

Groppo, Daniela P.; Silva, Jonas O.; Caldas, Linda V.E., E-mail: daniela.piai.groppo@gmail.com [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

2012-08-15

Beryllium oxide thermoluminescent samples were evaluated in standard radiotherapy beams of low energy. Results for response reproducibility, dose-response curve and energy dependence were obtained. The lower detection limit was determined. The pellets of BeO showed their usefulness for beam dosimetry. (author)

Unit cell parameters of wurtzite InP nanowires determined by x-ray diffraction.

Science.gov (United States)

Kriegner, D; Wintersberger, E; Kawaguchi, K; Wallentin, J; Borgström, M T; Stangl, J

2011-10-21

High resolution x-ray diffraction is used to study the structural properties of the wurtzite polytype of InP nanowires. Wurtzite InP nanowires are grown by metal-organic vapor phase epitaxy using S-doping. From the evaluation of the Bragg peak position we determine the lattice parameters of the wurtzite InP nanowires. The unit cell dimensions are found to differ from the ones expected from geometric conversion of the cubic bulk InP lattice constant. The atomic distances along the c direction are increased whereas the atomic spacing in the a direction is reduced in comparison to the corresponding distances in the zinc-blende phase. Using core/shell nanowires with a thin core and thick nominally intrinsic shells we are able to determine the lattice parameters of wurtzite InP with a negligible influence of the S-doping due to the much larger volume in the shell. The determined material properties will enable the ab initio calculation of electronic and optical properties of wurtzite InP nanowires.

Neutron monochromators of BeO, MgO and ZnO single crystals

Energy Technology Data Exchange (ETDEWEB)

Adib, M.; Habib, N. [Reactor Physics Department, NRC, AEAE, Cairo (Egypt); Bashter, I.I. [Physics Department, Faculty of Science, Zagazig University (Egypt); Morcos, H.N.; El-Mesiry, M.S. [Reactor Physics Department, NRC, AEAE, Cairo (Egypt); Mansy, M.S., E-mail: mohamedmansy_np@yahoo.com [Physics Department, Faculty of Science, Zagazig University (Egypt)

2014-05-21

The monochromatic features of BeO, MgO and ZnO single crystals are discussed in terms of orientation, mosaic spread, and thickness within the wavelength band from 0.05 up to 0.5 nm. A computer program MONO, written in “FORTRAN”, has been developed to carry out the required calculations. Calculation shows that a 5 mm thick MgO single crystal cut along its (2 0 0) plane having mosaic spread of 0.5° FWHM has the optimum parameters when it is used as a neutron monochromator. Moreover, at wavelengths shorter than 0.24 nm the reflected monochromatic neutrons are almost free from the higher order ones. The same features are seen with BeO (0 0 2) with less reflectivity than that of the former. Also, ZnO cut along its (0 0 2) plane is preferred over the others only at wavelengths longer than 0.20 nm. When the selected monochromatic wavelength is longer than 0.24 nm, the neutron intensities of higher orders from a thermal reactor flux are higher than those of the first-order one. For a cold reactor flux, the first order of BeO and MgO single crystals is free from the higher orders up to 0.4 nm, and ZnO at wavelengths up to 0.5 nm. - Highlights: • Monochromatic features of BeO, MgO and ZnO single crystals. • Calculations of neutron reflectivity using a computer program MONO. • Optimum mosaic spread, thickness and cutting plane of single crystals.

Current situation for exoelectron dosimeters of BeO ceramic in neutron dosimetry

International Nuclear Information System (INIS)

Gammage, R.B.

1977-01-01

Much of the early enthusiasm for using exoelectron dosimeters (ceramic BeO Thermalox 995) in neutron dosimetry was predicted on the belief that the response to fast neutrons, relative to gamma rays, was 0.18 to 0.28 on a R/sub γ/ equiv/tissue rad n/sub f/ basis for neutron energies between 0.1 and 16 MeV. Pairs of BeO disks had to be used, one covered with a polyethylene radiator for producing recoil protons, and the other covered with Teflon. More recent studies indicated a considerably lower ratio of 0.11 for Health Physics Reactor Research fission neutrons. In the earlier work the BeO was coated with gold to enhance the surface conductivity during reading of the thermally stimulated exoelectron emission (TSEE). No metallic coating is now deemed to be necessary. Perhaps thermal neutron contamination of the fast neutron beams due to some thermalization within the hydrogenous radiator was sufficient to cause the high apparent fast neutron sensitivity via n, γ reactions. Whatever the cause, however, the lower value of 0.11 has caused a marked subsidence of enthusiasm in this technique of fast neutron monitoring

Determination of the kinetic parameters of BeO using isothermal decay method

International Nuclear Information System (INIS)

Nieto, Juan Azorin; Vega, Claudia Azorin; Montalvo, Teodoro Rivera; Cabrera, Eugenio Torijano

2016-01-01

Most of the existing methods for obtaining the frequency factors make use of the trap depth (activation energy) making some assumptions about the order of the kinetics. This causes inconsistencies in the reported values of trapping parameters due that the values of the activation energy obtained by different methods differ appreciably among them. Then, it is necessary to use a method independent of the trap depth making use of the isothermal luminescence decay (ILD) method. The trapping parameters associated with the prominent glow peak of BeO (280 °C) are reported using ILD method. As a check, the trap parameters are also calculated by glow curve shape (Chen's) method after isolating the prominent glow peak by thermal cleaning technique. Our results show a very good agreement between the trapping parameters calculated by the two methods. ILD method was used for determining the trapping parameters of BeO. Results obtained applying this method are in good agreement with those obtained using other methods, except in the value of the frequency factor. - Highlights: • Kinetic parameters of BeO were determined. • Isothermal decay method was used. • Frecuency factor not agree with those obtained by other methods.

Predicted bond length variation in wurtzite and zinc-blende InGaN and AlGaN alloys

International Nuclear Information System (INIS)

Mattila, T.; Zunger, A.

1999-01-01

Valence force field simulations utilizing large supercells are used to investigate the bond lengths in wurtzite and zinc-blende In x Ga 1-x N and Al x Ga 1-x N random alloys. We find that (i) while the first-neighbor cation endash anion shell is split into two distinct values in both wurtzite and zinc-blende alloys (R Ga-N 1 ≠R In-N 1 ), the second-neighbor cation endash anion bonds are equal (R Ga-N 2 =R In-N 2 ). (ii) The second-neighbor cation endash anion bonds exhibit a crucial difference between wurtzite and zinc-blende binary structures: in wurtzite we find two bond distances which differ in length by 13% while in the zinc-blende structure there is only one bond length. This splitting is preserved in the alloy, and acts as a fingerprint, distinguishing the wurtzite from the zinc-blende structure. (iii) The small splitting of the first-neighbor cation endash anion bonds in the wurtzite structure due to nonideal c/a ratio is preserved in the alloy, but is obscured by the bond length broadening. (iv) The cation endash cation bond lengths exhibit three distinct values in the alloy (Ga endash Ga, Ga endash In, and In endash In), while the anion endash anion bonds are split into two values corresponding to N endash Ga endash N and N endash In endash N. (v) The cation endash related splitting of the bonds and alloy broadening are considerably larger in InGaN alloy than in AlGaN alloy due to larger mismatch between the binary compounds. (vi) The calculated first-neighbor cation endash anion and cation endash cation bond lengths in In x Ga 1-x N alloy are in good agreement with the available experimental data. The remaining bond lengths are provided as predictions. In particular, the predicted splitting for the second-neighbor cation endash anion bonds in the wurtzite structure awaits experimental testing. copyright 1999 American Institute of Physics

Optical phonon modes of wurtzite InP

Science.gov (United States)

Gadret, E. G.; de Lima, M. M.; Madureira, J. R.; Chiaramonte, T.; Cotta, M. A.; Iikawa, F.; Cantarero, A.

2013-03-01

Optical vibration modes of InP nanowires in the wurtzite phase were investigated by Raman scattering spectroscopy. The wires were grown along the [0001] axis by the vapor-liquid-solid method. The A1(TO), E2h, and E1(TO) phonon modes of the wurtzite symmetry were identified by using light linearly polarized along different directions in backscattering configuration. Additionally, forbidden longitudinal optical modes have also been observed. Furthermore, by applying an extended 11-parameter rigid-ion model, the complete dispersion relations of InP in the wurtzite phase have been calculated, showing a good agreement with the Raman experimental data.

Thermal conductivity thermal diffusivity of UO{sub 2}-BeO nuclear fuel pellets

Energy Technology Data Exchange (ETDEWEB)

Mansur, Fábio A.; Camarano, Denise M.; Santos, Ana M. M.; Ferraz, Wilmar B.; Silva, Mayra A.; Ferreira, Ricardo A.N., E-mail: fam@cdtn.br, E-mail: dmc@cdtn.br, E-mail: amms@cdtn.br, E-mail: ferrazw@cdtn.br, E-mail: mayra.silva@cdtn.br, E-mail: ricardoanf@yahoo.com.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

2017-07-01

The temperature distribution in nuclear fuel pellets is of vital importance for the performance of the reactor, as it affects the heat transfer, the mechanical behavior and the release of fission gas during irradiation, reducing safety margins in possible accident scenarios. One of the main limitation for the current uranium dioxide nuclear fuel (UO{sub 2}) is its low thermal conductivity, responsible for the higher temperature of the pellet center and, consequently, for a higher radial temperature gradient. Thus, the addition of another material to increase the UO{sub 2} fuel thermal conductivity has been considered. Among the additives that are being investigated, beryllium oxide (BeO) has been chosen due to its high thermal conductivity, with potential to optimize power generation in pressurized light water reactors (PWR). In this work, UO{sub 2}-BeO pellets were obtained by the physical mixing of the powders with additions of 2wt% and 3wt% of BeO. The thermal diffusivity and conductivity of the pellets were determined from room temperature up to 500 °C. The results were normalized to 95% of the theoretical density (TD) of the pellets and varied according to the BeO content. The range of the values of thermal diffusivity and conductivity were 1.22 mm{sup 2}∙s{sup -1} to 3.69 mm{sup 2}∙s{sup -1} and 3.80 W∙m{sup -}'1∙K{sup -1} to 9.36 W∙m{sup -1}∙K{sup -1}, respectively. (author)

Meeting regulatory standards with BeO ceramic TLD

International Nuclear Information System (INIS)

Gammage, R.B.; Christian, D.J.

1978-01-01

Measurements of exposures below 1 mR are possible with BeO ceramic TLD by signal recording that discriminates against an interfering pyroelectric incandescence. Performance under environmental monitoring conditions is considered in light of current regulatory criteria. Factors such as reproducibility and batch uniformity are satisfactory. An anomalous energy dependence causes an over-response that will probably require use of an energy compensation shield

Electronic structures and optical properties of wurtzite type LiBSe2 (B=Al, Ga, In): A first-principles study

International Nuclear Information System (INIS)

Li Longhua; Li Junqian; Wu Liming

2008-01-01

The electronic structures of three wurtzite type isostructural compounds LiBSe 2 (B=Al, Ga, In) are studied by the density functional theory (DFT). The results reveal that the presence of Li cations has direct influence on neither the band gaps (Eg) nor the bonding levels, but plays an important role in the stabilization of the structures. The band structures and densities of states (DOS) are analyzed in detail, and the band gaps of LiBSe 2 adhere to the following trend Eg (LiAlSe2) >Eg (LiGaSe2) >Eg (LiInSe2) , which is in agreement with the decrease of the bond energy of the corresponding Se 4p-B s antibonding orbitals. The role of the active s electrons of B element on the band gaps is also discussed. Finally, the optical properties are predicted, and the results would be a guide to understand the experiments. - Graphical abstract: The electronic structures and optical properties of wurtzite type LiBSe 2 (B=Al, Ga, In) have been studied by the DFT calculations. And the correlation of the electronegative of B element and the band gap decrease-trend are discussed. The comparison between different calculation methods and the experimental results is presented

Pressure dependence of the refractive index in wurtzite and rocksalt indium nitride

International Nuclear Information System (INIS)

Oliva, R.; Segura, A.; Ibáñez, J.; Artús, L.; Yamaguchi, T.; Nanishi, Y.

2014-01-01

We have performed high-pressure Fourier transform infrared reflectance measurements on a freestanding InN thin film to determine the refractive index of wurtzite InN and its high-pressure rocksalt phase as a function of hydrostatic pressure. From a fit to the experimental refractive-index curves including the effect of the high-energy optical gaps, phonons, free carriers, and the direct (fundamental) band-gap in the case of wurtzite InN, we obtain pressure coefficients for the low-frequency (electronic) dielectric constant ε ∞ . Negative pressure coefficients of −8.8 × 10 −2  GPa −1 and −14.8 × 10 −2  GPa −1 are obtained for the wurtzite and rocksalt phases, respectively. The results are discussed in terms of the electronic band structure and the compressibility of both phases

Pressure dependence of the refractive index in wurtzite and rocksalt indium nitride

Energy Technology Data Exchange (ETDEWEB)

Oliva, R. [Institut Jaume Almera, Consell Superior d' Investigacions Científiques (CSIC), Lluís Solé i Sabarís s.n., 08028 Barcelona, Catalonia (Spain); MALTA-Consolider Team, Departament de Física Aplicada, ICMUV, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot, València (Spain); Segura, A. [MALTA-Consolider Team, Departament de Física Aplicada, ICMUV, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot, València (Spain); Ibáñez, J., E-mail: jibanez@ictja.csic.es; Artús, L. [Institut Jaume Almera, Consell Superior d' Investigacions Científiques (CSIC), Lluís Solé i Sabarís s.n., 08028 Barcelona, Catalonia (Spain); Yamaguchi, T.; Nanishi, Y. [Faculty of Science and Engineering, Ritsumeikan University, Shiga 525-8577 (Japan)

2014-12-08

We have performed high-pressure Fourier transform infrared reflectance measurements on a freestanding InN thin film to determine the refractive index of wurtzite InN and its high-pressure rocksalt phase as a function of hydrostatic pressure. From a fit to the experimental refractive-index curves including the effect of the high-energy optical gaps, phonons, free carriers, and the direct (fundamental) band-gap in the case of wurtzite InN, we obtain pressure coefficients for the low-frequency (electronic) dielectric constant ε{sub ∞}. Negative pressure coefficients of −8.8 × 10{sup −2 }GPa{sup −1} and −14.8 × 10{sup −2 }GPa{sup −1} are obtained for the wurtzite and rocksalt phases, respectively. The results are discussed in terms of the electronic band structure and the compressibility of both phases.

Polar Mixing Optical Phonon Spectra in Wurtzite GaN Cylindrical Quantum Dots: Quantum Size and Dielectric Effects

International Nuclear Information System (INIS)

Zhang Li; Liao Jianshang

2010-01-01

The interface-optical-propagating (IO-PR) mixing phonon modes of a quasi-zero-dimensional (QoD) wurtzite cylindrical quantum dot (QD) structure are derived and studied by employing the macroscopic dielectric continuum model. The analytical phonon states of IO-PR mixing modes are given. It is found that there are two types of IO-PR mixing phonon modes, i.e. ρ-IO/z-PR mixing modes and the z-IO/ρ-PR mixing modes existing in QoD wurtzite QDs. And each IO-PR mixing modes also have symmetrical and antisymmetrical forms. Via a standard procedure of field quantization, the Froehlich Hamiltonians of electron-(IO-PR) mixing phonons interaction are obtained. Numerical calculations on a wurtzite GaN cylindrical QD are performed. The results reveal that both the radial-direction size and the axial-direction size as well as the dielectric matrix have great influence on the dispersive frequencies of the IO-PR mixing phonon modes. The limiting features of dispersive curves of these phonon modes are discussed in depth. The phonon modes 'reducing' behavior of wurtzite quantum confined systems has been observed obviously in the structures. Moreover, the degenerating behaviors of the IO-PR mixing phonon modes in wurtzite QoD QDs to the IO modes and PR modes in wurtzite Q2D QW and Q1D QWR systems are analyzed deeply from both of the viewpoints of physics and mathematics. (interdisciplinary physics and related areas of science and technology)

A facile arrested precipitation method for synthesis of pure wurtzite Cu2ZnSnS4 nanocrystals using thiourea as a sulfur source

International Nuclear Information System (INIS)

Li, Chunya; Ha, Enna; Wong, Wing-Leung; Li, Cuiling; Ho, Kam-Piu; Wong, Kwok-Yin

2012-01-01

Graphical abstract: High-resolution TEM image of wurtzite Cu 2 ZnSnS 4 nanocrystals. Highlights: ► Wurtzite Cu 2 ZnSnS 4 nanocrystals were synthesized by arrested precipitation method. ► XRD, EDX, TEM demonstrate that the CZTS nanocrystals are purely wurtzite structure. ► The average diameter of the bulk CZTS products is found to be 10 ± 1.1 nm. ► The estimated direct bandgap energy is 1.56 eV for wurtzite CZTS nanocrystals. ► The electrical resistivity of the wurtzite CZTS nanocrystals is low. -- Abstract: A facile route for the synthesis of wurtzite Cu 2 ZnSnS 4 (CZTS) nanocrystals was developed by an arrested precipitation method at 240 °C under simple reaction conditions with diethanolamine as the solvent and thiourea as sulfur source. The structure and morphology of the CZTS nanocrystals were characterized by X-ray diffraction and transmission electron microscopy. Control experiments demonstrated that CZTS nanocrystals which are purely wurtzite structure are readily obtained. The average diameter of the bulk CZTS products is found to be 10 ± 1.1 nm. The estimated direct bandgap energy is 1.56 eV, which indicates that the CZTS nanocrystals produced by this method possess promising applications in photovoltaic devices.

Novel mechanical behaviors of wurtzite CdSe nanowires

Energy Technology Data Exchange (ETDEWEB)

Fu, Bing [Shanghai Normal University, Department of Physics (China); Chen, Li [MCPHS University, School of Arts and Sciences (United States); Xie, Yiqun; Feng, Jie; Ye, Xiang, E-mail: yexiang@shnu.edu.cn [Shanghai Normal University, Department of Physics (China)

2015-09-15

As an important semiconducting nanomaterial, CdSe nanowires have attracted much attention. Although many studies have been conducted in the electronic and optical properties of CdSe NWs, the mechanical properties of Wurtzite (WZ) CdSe nanowires remain unclear. Using molecular dynamics simulations, we have studied the tensile mechanical properties and behaviors of [0001]-oriented Wurtzite CdSe nanowires. By monitoring the stretching processes of CdSe nanowires, three distinct structures are found: the WZ wire, a body-centered tetragonal structure with four-atom rings (denoted as BCT-4), and a structure that consists of ten-atom rings with two four-atom rings (denoted as TAR-4) which is observed for the first time. Not only the elastic tensile characteristics are highly reversible under unloading, but a reverse transition between TAR-4 and BCT-4 is also observed. The stretching processes also have a strong dependence on temperature. A tubular structure similar to carbon nanotubes is observed at 150 K, a single-atom chain is formed at 300, 350 and 450 K, and a double-atom chain is found at 600 K. Our findings on tensile mechanical properties of WZ CdSe nanowires does not only provide inspiration to future study on other properties of CdSe nanomaterials but also help design and build efficient nanoscale devices.

Neutron monochromators of BeO, MgO and ZnO single crystals

Science.gov (United States)

Adib, M.; Habib, N.; Bashter, I. I.; Morcos, H. N.; El-Mesiry, M. S.; Mansy, M. S.

2014-05-01

The monochromatic features of BeO, MgO and ZnO single crystals are discussed in terms of orientation, mosaic spread, and thickness within the wavelength band from 0.05 up to 0.5 nm. A computer program MONO, written in “FORTRAN”, has been developed to carry out the required calculations. Calculation shows that a 5 mm thick MgO single crystal cut along its (2 0 0) plane having mosaic spread of 0.5° FWHM has the optimum parameters when it is used as a neutron monochromator. Moreover, at wavelengths shorter than 0.24 nm the reflected monochromatic neutrons are almost free from the higher order ones. The same features are seen with BeO (0 0 2) with less reflectivity than that of the former. Also, ZnO cut along its (0 0 2) plane is preferred over the others only at wavelengths longer than 0.20 nm. When the selected monochromatic wavelength is longer than 0.24 nm, the neutron intensities of higher orders from a thermal reactor flux are higher than those of the first-order one. For a cold reactor flux, the first order of BeO and MgO single crystals is free from the higher orders up to 0.4 nm, and ZnO at wavelengths up to 0.5 nm.

The effect of high non-hydrostatic pressure on III-V semiconductors: zinc blende to wurtzite structural phase transition and multiphase generation

International Nuclear Information System (INIS)

Pizani, P S; Jasinevicius, R G

2014-01-01

Raman scattering was employed to study structural phase transitions of InSb, GaSb and GaAs induced by highly non-hydrostatic pressures applied by mechanical impact, in which high compression/decompression rates are imposed to the sample. The results showed that is possible to produce several structural phases localized in different micrometric regions of the same sample: the zinc blende to possibly wurtzite structural phase transition and the generation of a multiphase state.

Characteristics of poly- and mono-crystalline BeO and SiO{sub 2} as thermal and cold neutron filters

Energy Technology Data Exchange (ETDEWEB)

Adib, M.; Habib, N. [Reactor Physics Department, NRC, Atomic Energy Authority, Cairo (Egypt); Bashter, I.I. [Physics Department, Faculty of Science, Zagazig University (Egypt); Morcos, H.N.; El-Mesiry, M.S. [Reactor Physics Department, NRC, Atomic Energy Authority, Cairo (Egypt); Mansy, M.S., E-mail: drmohamedmansy88@hotmail.com [Reactor Physics Department, NRC, Atomic Energy Authority, Cairo (Egypt)

2015-09-01

Highlights: • Neutron filtering features of BeO and SiO{sub 2} poly- and mono-crystals. • Calculations of the cold and thermal neutron cross sections and transmission with the code “HEXA-FILTERS”. • Optimal mosaic spread, thicknesses and cutting planes for BeO and SiO{sub 2} mono-crystals. - Abstract: A simple model along with a computer code “HEXA-FILTERS” is used to carry out the calculation of the total cross-sections of BeO and SiO{sub 2} having poly or mono-crystalline form as a function of neutron wavelength at room (R.T.) and liquid nitrogen (L.N.) temperatures. An overall agreement is indicated between the calculated neutron cross-sections and experimental data. Calculation shows that 25 cm thick of polycrystalline BeO cooled at liquid nitrogen temperature was found to be a good filter for neutron wavelengths longer than 0.46 nm. While, 50 cm of SiO{sub 2}, with much less transmission, for neutrons with wavelengths longer than 0.85 nm. It was also found that 10 cm of BeO and 15 cm SiO{sub 2} thick mono-crystals cut along their (0 0 2) plane, with 0.5° FWHM on mosaic spread and cooled at L.N., are a good thermal neutron filter, with high effect-to-noise ratio.

Resonance Raman spectra of wurtzite and zincblende CdSe nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Kelley, Anne Myers, E-mail: amkelley@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, 5200 North Lake Road, Merced, CA 95343 (United States); Dai, Quanqin; Jiang, Zhong-jie; Baker, Joshua A.; Kelley, David F. [Chemistry and Chemical Biology, School of Natural Sciences, University of California, 5200 North Lake Road, Merced, CA 95343 (United States)

2013-08-30

Highlights: ► Very similar resonance Raman spectra of wurtzite and zincblende CdSe nanocrystals. ► First absolute resonance Raman cross-sections reported for CdSe nanocrystals. ► LO overtones suggest slightly stronger electron–phonon coupling in wurtzite form. - Abstract: Resonance Raman spectra and absolute differential Raman cross-sections have been measured for CdSe nanocrystals in both the wurtzite and zincblende crystal forms at four excitation wavelengths from 457.9 to 514.5 nm. The frequency and bandshape of the longitudinal optical (LO) phonon fundamental is essentially identical for both crystal forms at each excitation wavelength. The LO phonon overtone to fundamental intensity ratio appears to be slightly higher for the wurtzite form, which may suggest slightly stronger exciton–phonon coupling from the Fröhlich mechanism in the wurtzite form. The LO fundamental Raman cross-sections are very similar for both crystal forms at each excitation wavelength.

Energy stored in BeO, MgO, Al2O3 and SiO2 oxides irradiated with neutrons

International Nuclear Information System (INIS)

Roux, Andre

1969-01-01

Within the field of researches on refractory oxides which may be used in structure materials in atomic pile, the objective of this research thesis has been the measurement of the energy stored in some specific oxides (BeO, MgO, Al 2 O 3 and SiO 2 ) after their irradiation in a nuclear reactor. This measurement is performed by 'healing' the irradiated substance by means of thermal treatments during which sample initial mass and morphologies are preserved. The measurement of the Wigner energy is then performed by differential enthalpy analysis. The first part reports the experimental determination of Wigner energies (measurement apparatus, method of ballistic differential enthalpy analysis, thermo-gram compensation). The second part presents the Wigner energies obtained for the sintered BeO, the sintered MgO, the sintered Al 2 O 3 , and the vitreous SiO 2 . The third part reports the result interpretation

Femtosecond Laser-Induced Formation of Wurtzite Phase ZnSe Nanoparticles in Air

Directory of Open Access Journals (Sweden)

Hsuan I Wang

2012-01-01

Full Text Available We demonstrate an effective method to prepare wurtzite phase ZnSe nanoparticles from zincblende ZnSe single crystal using femtosecond pulse laser ablation. The fabricated ZnSe nanoparticles are in spherical shape and uncontaminated while synthesized under ambient environment. By controlling the laser fluences, the average size of ZnSe nanoparticles can be varied from ~16 nm to ~22 nm in diameter. In Raman spectra, the surface phonon mode becomes dominant in the smaller average particle size with uniform size distribution. The interesting phase transition from the zinc blende structure of ZnSe single crystal to wurtzite structure of ZnSe nanoparticles may have been induced by the ultrahigh ablation pressure at the local area due to the sudden injection of high energy leading to solid-solid transition.

E1 Gap of Wurtzite InAs Single Nanowires Measured by Means of Resonant Raman Spectroscopy

International Nuclear Information System (INIS)

Moeller, M.; Lima, M. M. Jr. de; Cantarero, A.; Dacal, L. C. O.; Iikawa, F.; Chiaramonte, T.; Cotta, M. A.

2011-01-01

Indium arsenide nanowires were synthesized with an intermixing of wurtzite and zincblende structure by chemical beam epitaxy with the vapor-liquid-solid mechanism. Resonant Raman spectroscopy of the transverse optical phonon mode at 215 cm -1 reveals an E 1 gap of 2.47 eV which is assigned to the electronic band gap at the A point in the indium arsenide wurtzite phase.

E1 Gap of Wurtzite InAs Single Nanowires Measured by Means of Resonant Raman Spectroscopy

Science.gov (United States)

Möller, M.; Dacal, L. C. O.; de Lima, M. M.; Iikawa, F.; Chiaramonte, T.; Cotta, M. A.; Cantarero, A.

2011-12-01

Indium arsenide nanowires were synthesized with an intermixing of wurtzite and zincblende structure by chemical beam epitaxy with the vapor-liquid-solid mechanism. Resonant Raman spectroscopy of the transverse optical phonon mode at 215 cm-1 reveals an E1 gap of 2.47 eV which is assigned to the electronic band gap at the A point in the indium arsenide wurtzite phase.

Structure, phase stability, and gaps of wurtzite MgZnO and CdZnO alloys

International Nuclear Information System (INIS)

Eisenacher, Matthias; Schleife, Andre; Furthmueller, Juergen; Bechstedt, Friedhelm; Kuehl Teles, Lara

2008-01-01

Recently II-VI compounds became more and more important as materials with potential applications in optoelectronic devices. For pseudomorphic heterostructures it is highly desirable to adjust the material properties carefully. Alloys allow to tailor a certain material property. Also from a theoretical point of view the investigation of mixed crystals is a challenge. We apply density functional theory and the generalized quasichemical approximation together with a cluster approximation to study MgZnO and CdZnO alloys in the wurtzite structure. The combination of these ab initio approaches enables us to study the thermodynamics of these systems as well as the structural and electronic properties with varying composition. We construct phase diagrams versus composition and temperature and calculate bond lengths as well as gap-bowing parameters for the two alloys versus average composition

Wurtzite BAlN and BGaN alloys for heterointerface polarization engineering

KAUST Repository

Liu, Kaikai; Sun, Haiding; Alqatari, Feras; Guo, Wenzhe; Liu, Xinwei; Li, Jingtao; Torres Castanedo, Carlos G; Li, Xiaohang

2017-01-01

deformation and the dipole moment difference between the hexagonal and wurtzite structures. The PZ constants exhibit significant bowing because of the large lattice difference between binary alloys. Furthermore, the PZ constants of BxAl1-xN and BxGa1-xN become

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

Energy Technology Data Exchange (ETDEWEB)

Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O. [Fonctions Optiques pour les Technologies de l’Information, FOTON UMR 6082, CNRS, INSA de Rennes, 35708 Rennes (France); Modreanu, M. [Tyndall National Institute, University College Cork, Lee Maltings, Cork (Ireland); Chaussende, D.; Sarigiannidou, E.; Chaix-Pluchery, O. [LMGP, CNRS, Université Grenoble Alpes, 38000 Grenoble (France)

2015-12-01

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.

More on the TR-OSL signal from BeO ceramics

International Nuclear Information System (INIS)

Bulur, Enver

2014-01-01

Time Resolved Optically Stimulated Luminescence (TR-OSL) from BeO ceramics was investigated using blue (445 nm) and near-IR light (852 nm) for stimulation. Stimulation spectrum of the TR-OSL signal – as measured in the interval 700 to 420 nm- was observed to increase monotonically with the decreasing stimulation wavelength. In addition to the “fast” and “slow” components observed with blue light stimulation, IR stimulated TR-OSL spectra of irradiated BeO ceramics were observed to have two components with average lifetimes around ∼2.5 μs and ∼17 μs. Emission spectra of the both IR stimulated TR-OSL components were observed to have a broad emission band peaking around 330 nm. Thermal stability of the IR stimulated TR-OSL signal was studied by making preheating experiments in the range from 100 °C to 190 °C. It was observed that the IR stimulated OSL signal is stable up to ∼150 °C and decay afterwards. Radiation dose response of the IR stimulated luminescence signal was obtained in the range from 5 to 500 Gy. Both blue and IR stimulated TR-OSL signals grew up to 100 Gy and exhibited saturation for higher doses. Additionally, measurement temperature dependence of the components was also investigated and for the ∼2 μs component thermal assistance with activation energy around 0.16 eV was observed. It seems that the fast component of the blue stimulated TR-OSL component can be correlated to the ∼2 μs IR stimulated TR-OSL component. - Highlights: • IR Stimulated Time-Resolved OSL from BeO was studied. • Two components with lifetimes ∼2 and ∼17us were observed. • IR stimulated TR-OSL signal is found to be stable up to 150 °C. • Thermal quenching energy of the 2us component was found as 0.16 eV

Manufacture of a UO2-Based Nuclear Fuel with Improved Thermal Conductivity with the Addition of BeO

Science.gov (United States)

Garcia, Chad B.; Brito, Ryan A.; Ortega, Luis H.; Malone, James P.; McDeavitt, Sean M.

2017-12-01

The low thermal conductivity of oxide nuclear fuels is a performance-limiting parameter. Enhancing this property may provide a contribution toward establishing accident-tolerant fuel forms. In this study, the thermal conductivity of UO2 was increased through the fabrication of ceramic-ceramic composite forms with UO2 containing a continuous BeO matrix. Fuel with a higher thermal conductivity will have reduced thermal gradients and lower centerline temperatures in the fuel pin. Lower operational temperatures will reduce fission gas release and reduce fuel restructuring. Additions of BeO were made to UO2 fuel pellets in 2.5, 5, 7.5, and 10 vol pct concentrations with the goals of establishing reliable lab-scale processing procedures, minimizing porosity, and maximizing thermal conductivity. The microstructure was characterized with electron probe microanalysis, and the thermal properties were assessed by light flash analysis and differential scanning calorimetry. Reliable, high-density samples were prepared using compaction pressure between 200 and 225 MPa and sintering times between 4 and 6 hours. It was found that the thermal conductivity of UO2 improved approximately 10 pct for each 1 vol pct BeO added over the measured temperature range 298.15 K to 523.15 K (25 °C to 250 °C) with the maximum observed improvement being ˜ 100 pct, or doubled, at 10 vol pct BeO.

Quasi-two-dimensional superconductivity in wurtzite-structured InN films

International Nuclear Information System (INIS)

Ling, D.C.; Cheng, J.H.; Lo, Y.Y.; Du, C.H.; Chiu, A.P.; Chang, P.H.; Chang, C.A.

2007-01-01

C-axis oriented InN films with wurtzite structure were grown on sapphire(0001) substrate by MOCVD method. Superconductivity with transition onset temperature T c,onset around 3.5 K has been characterized by magnetotransport measurements in fields up to 9 Tesla for films with carrier concentration in the range of 1 x 10 19 cm -3 to 7 x 10 20 cm -3 . Among them, the film with a nitridation buffer layer has the highest zero-resistance temperature T c0 of 2 K. The normal-state magnetoresistance follows Kohler's rule ΔR/R∝(H/R) 2 , indicating that there is a single species of charge carrier with single scattering time at all points on the Fermi surface. The extrapolated value of zero-temperature upper critical field H c2 ab (0) and H c2 c (0) is estimated to be 5900 G and 2800 G, respectively, giving rise to the anisotropy parameter γ about 2.1. The angular dependence of the upper critical field is in good agreement with the behavior predicted by Lawrence-Doniach model in the two-dimensional (2D) limit strongly suggesting that the InN film is a quasi-2D superconductor. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Fabrication and Characterization of Thin Film Solar Cell Made from CuIn0.75Ga0.25S2 Wurtzite Nanoparticles

Directory of Open Access Journals (Sweden)

Fengyan Zhang

2013-01-01

Full Text Available CuIn0.75Ga0.25S2 (CIGS thin film solar cells have been successfully fabricated using CIGS Wurtzite phase nanoparticles for the first time. The structure of the cell is Glass/Mo/CIGS/CdS/ZnO/ZnO:Al/Ag. The light absorption layer is made from CIGS Wurtzite phase nanoparticles that are formed from single-source precursors through a microwave irradiation. The Wurtzite phase nanoparticles were converted to Chalcopyrite phase film through a single-step annealing process in the presence of argon and sulfur at 450°C. The solar cell made from Wurtzite phase nanoparticles showed 1.6% efficiency and 0.42 fill factor.

Characteristics of poly- and mono-crystalline BeO and SiO2 as thermal and cold neutron filters

Science.gov (United States)

Adib, M.; Habib, N.; Bashter, I. I.; Morcos, H. N.; El-Mesiry, M. S.; Mansy, M. S.

2015-09-01

A simple model along with a computer code "HEXA-FILTERS" is used to carry out the calculation of the total cross-sections of BeO and SiO2 having poly or mono-crystalline form as a function of neutron wavelength at room (R.T.) and liquid nitrogen (L.N.) temperatures. An overall agreement is indicated between the calculated neutron cross-sections and experimental data. Calculation shows that 25 cm thick of polycrystalline BeO cooled at liquid nitrogen temperature was found to be a good filter for neutron wavelengths longer than 0.46 nm. While, 50 cm of SiO2, with much less transmission, for neutrons with wavelengths longer than 0.85 nm. It was also found that 10 cm of BeO and 15 cm SiO2 thick mono-crystals cut along their (0 0 2) plane, with 0.5° FWHM on mosaic spread and cooled at L.N., are a good thermal neutron filter, with high effect-to-noise ratio.

Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

Science.gov (United States)

Luan, Xinghe; Feng, Chuang; Yang, Daoguo; Zhang, Guoqi

2017-01-01

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson’s ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and , respectively, while they are in the orientations and for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson’s ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson’s ratios at planes (100) and (111) are isotropic, while the Poisson’s ratio at plane (110) exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol−1 K−1, respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger, resulting in a wider band gap

Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

Directory of Open Access Journals (Sweden)

Hongbo Qin

2017-12-01

Full Text Available For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson’s ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and <111>, respectively, while they are in the orientations <111> and <100> for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson’s ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson’s ratios at planes (100 and (111 are isotropic, while the Poisson’s ratio at plane (110 exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol−1 K−1, respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger

Mechanical, Thermodynamic and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals.

Science.gov (United States)

Qin, Hongbo; Luan, Xinghe; Feng, Chuang; Yang, Daoguo; Zhang, Guoqi

2017-12-12

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson's ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and , respectively, while they are in the orientations and for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson's ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson's ratios at planes (100) and (111) are isotropic, while the Poisson's ratio at plane (110) exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol -1 K -1 , respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger, resulting in a wider band gap. Densities of

Atomic-scale origin of piezoelectricity in wurtzite ZnO.

Science.gov (United States)

Lee, Jung-Hoon; Lee, Woo-Jin; Lee, Sung-Hoon; Kim, Seong Min; Kim, Sungjin; Jang, Hyun Myung

2015-03-28

ZnO has been extensively studied by virtue of its remarkably high piezoelectric responses, especially in nanowire forms. Currently, the high piezoelectricity of wurtzite ZnO is understood in terms of the covalent-bonding interaction between Zn 3d and O 2p orbitals. However, the Zn 3d orbitals are not capable of forming hybridized orbitals with the O 2pz orbitals since the Zn ion is characterized by fully filled non-interacting 3d orbitals. To resolve this puzzling problem, we have investigated the atomic-scale origin of piezoelectricity by exploiting density-functional theory calculations. On the basis of the computed orbital-resolved density of states and the band structure over the Γ-M first Brillouin zone, we propose an intriguing bonding mechanism that accounts for the observed high piezoelectricity - intra-atomic 3dz(2)-4pz orbital self-mixing of Zn, followed by asymmetric hybridization between the Zn 3dz(2)-4pz self-mixed orbital and the O 2pz orbital along the polar c-axis of the wurtzite ZnO.

Formation of cellular films consisting of wurtzite-type zinc oxide nanosheets by mediation of phosphate anions

International Nuclear Information System (INIS)

Yamabi, Satoshi; Yahiro, Junko; Iwai, Satoko; Imai, Hiroaki

2005-01-01

We successfully prepared a wide variety of wurtzite-type zinc oxide films exhibiting columnar, cellular and densely packed morphologies in a simple aqueous solution system containing phosphate anions. As the phosphate concentration increased, the shape of crystalline units composing the films varied from hexagonal needles into seaweed-like sheets. A novel type of open cellular structures was obtained by assembly of nanoscale zinc oxide sheets covered with phosphate. Specific adsorption of phosphate anions on (001) of the wurtzite-type crystal flattened the crystal grains, and then induced the structural evolution into a cellular form. A blue shift of the absorption edge suggested that the quantum size effect occurred in the nanoscale platy crystals composing the cellular films

Determination of the kinetic parameters of BeO thermoluminescent samples using different methods

Energy Technology Data Exchange (ETDEWEB)

Algarve, Fábio J.; Caldas, Linda V.E., E-mail: fjalgarve@ipen.br, E-mail: lcaldas@ipen.br [Instituto de Pesquisas Energéticas e Nucleares (IPEN/CNEN-SP), São Paulo, SP (Brazil)

2017-07-01

The objective of this work was to determine the kinetic parameters of BeO thermoluminescent (TL) samples. The knowledge of the kinetic parameters is important for the general description of the physical characteristics of a thermoluminescent material. Using a linear heating rate of 5K/s{sup -1}, the BeO peak temperatures obtained were (474.7 ± 1.2) K and (620.5 ± 1.2) K, respectively, for the first and second TL peaks. The peak shape and the glow curve area measurement methods and the Urbach formula have been used for the trap parameter determination. A kinetic order of about two was determined for the first peak, whereas the second peak followed the first-order kinetics according to the geometrical factor. The energy activation values obtained using different kinds of measurements are in good agreement, including the Kitis method for deconvolution of the glow curve. Furthermore the results agree with those presented by other authors. (author)

Optical study of the band structure of wurtzite GaP nanowires

OpenAIRE

Assali, S.; Greil, J.; Zardo, I.; Belabbes, A.; de Moor, M.W.A.; Kölling, S.; Koenraad, P.M.; Bechstedt, F.; Bakkers, E.P.A.M.; Haverkort, J.E.M.

2016-01-01

We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp...

Growth of wurtzite CdTe nanowires on fluorine-doped tin oxide glass substrates and room-temperature bandgap parameter determination

Science.gov (United States)

Choi, Seon Bin; Song, Man Suk; Kim, Yong

2018-04-01

The growth of CdTe nanowires, catalyzed by Sn, was achieved on fluorine-doped tin oxide glass by physical vapor transport. CdTe nanowires grew along the 〈0001〉 direction, with a very rare and phase-pure wurtzite structure, at 290 °C. CdTe nanowires grew under Te-limited conditions by forming SnTe nanostructures in the catalysts and the wurtzite structure was energetically favored. By polarization-dependent and power-dependent micro-photoluminescence measurements of individual nanowires, heavy and light hole-related transitions could be differentiated, and the fundamental bandgap of wurtzite CdTe at room temperature was determined to be 1.562 eV, which was 52 meV higher than that of zinc-blende CdTe. From the analysis of doublet photoluminescence spectra, the valence band splitting energy between heavy hole and light hole bands was estimated to be 43 meV.

Dosimetric characterization of BeO samples in alpha, beta and X radiation beams using luminescent techniques

International Nuclear Information System (INIS)

Groppo, Daniela Piai

2013-01-01

In the medical field, the ionizing radiation is used both for therapeutic and diagnostic purposes, in a wide range of radiation doses. In order to ensure that the objective is achieved in practice, detailed studies of detectors and devices in different types of radiations beams are necessary. In this work a dosimetric characterization of BeO samples was performed using the techniques of thermoluminescence (TL) and optically stimulated luminescence (OSL) by a comparison of their response for alpha, beta and X radiations and the establishment of an appropriated system for use in monitoring of these radiations beams. The main results are: the high sensitivity to beta radiation for both techniques, good reproducibility of TL and OSL response (coefficients of variation lower than 5%), maximum energy dependence of the X radiation of 28% for the TL technique, and only 7% for the OSL technique, within the studied energy range. The dosimetric characteristics obtained in this work show the possibility of applying BeO samples to dosimetry of alpha, beta and X radiations, considering the studied dose ranges, using the TL and OSL techniques. From the results obtained, the samples of BeO showed their potential use for beam dosimetry in diagnostic radiology and radiotherapy. (author)

Spin-relaxation time in the impurity band of wurtzite semiconductors

Science.gov (United States)

Tamborenea, Pablo I.; Wellens, Thomas; Weinmann, Dietmar; Jalabert, Rodolfo A.

2017-09-01

The spin-relaxation time for electrons in the impurity band of semiconductors with wurtzite crystal structure is determined. The effective Dresselhaus spin-orbit interaction Hamiltonian is taken as the source of the spin relaxation at low temperature and for doping densities corresponding to the metallic side of the metal-insulator transition. The spin-flip hopping matrix elements between impurity states are calculated and used to set up a tight-binding Hamiltonian that incorporates the symmetries of wurtzite semiconductors. The spin-relaxation time is obtained from a semiclassical model of spin diffusion, as well as from a microscopic self-consistent diagrammatic theory of spin and charge diffusion in doped semiconductors. Estimates are provided for particularly important materials. The theoretical spin-relaxation times compare favorably with the corresponding low-temperature measurements in GaN and ZnO. For InN and AlN we predict that tuning of the spin-orbit coupling constant induced by an external potential leads to a potentially dramatic increase of the spin-relaxation time related to the mechanism under study.

Structural property of platinum mononitride

International Nuclear Information System (INIS)

Yu, L.H.; Yao, K.L.; Liu, Z.L.; Zhang, Y.S.

2007-01-01

The structural stability and pressure-induced structural phase transition of platinum mononitride (PtN), as well as its electronic structure, were studied using the full potential augmented plane wave plus local orbitals method with the generalized gradient approximation (GGA) exchange-correlation functional. The total energy calculations show that the optimized wurtzite structure is most stable energetically among four structures: zinc blende, rocksalt, CsCl and wurtzite, which reveals the platinum mononitride PtN perhaps crystallizes in the wurtzite structure; the pressure of phase transition from wurtzite to rocksalt is predicted to be 41.4 GPa.The calculated bulk modulus of the wurtzite structure is 99.41 GPa, which is smaller than that of the other three structures and face-centered cubic Pt. The band structure calculations show wurtzite PtN is metallic

Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods

Science.gov (United States)

Momida, Hiroyoshi; Oguchi, Tamio

2018-04-01

Longitudinal piezoelectric constant (e 33) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e 33 generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e 33 ∝ c/a - (c/a)0 with ideal lattice constant ratio (c/a)0. This relation also holds for highly-piezoelectric ternary materials such as Sc x Al1- x N. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca.

A versatile light-switchable nanorod memory: Wurtzite ZnO on perovskite SrTiO3

KAUST Repository

Kumar, Anup Bera; Peng, Haiyang; Lourembam, James; Shen, Youde; Sun, Xiaowei; Wu, Tao

2013-01-01

heterojunction memory made of wurtzite ZnO nanorods grown on perovskite Nb-doped SrTiO3 (NSTO) is reported, the electronic properties of which can be drastically reconfigured by applying a voltage and light. Despite of the distinct lattice structures of Zn

Surface effects during exoelectron-emission of BeO ceramics

International Nuclear Information System (INIS)

Siegel, V.; Kirchner, H.H.

1979-01-01

Studying the behaviour of the two thermally stimulated exoelectron emission (TSEE) maxima of BeO ceramics at about 270 0 C und 325 0 C it can be shown that the TSEE maximum at 270 0 C is closely connected with adsorption and desorption processes occuring on the surface of the samples. In particular, this TSEE maximum is strongly influenced as well by donor-like behaviour of adsorbed hydrogen and lithium as by acceptor-like behaviour of alcohols and nitrides of the lithium. The detailed surface processes leading to the apperance or disapperance of the TSEE maximum at 270 0 C are discussed. (orig.) [de

Comparison of Low Field Electron Transport in Zincblende and Wurtzite SiC Structures for High Gain Device Modeling

Directory of Open Access Journals (Sweden)

Hadi Arabshahi

2011-01-01

Full Text Available Temperature and doping dependencies of electron mobility in both wurtzite and zincblende SiC structures have been calculated using an iteravive technique. The following scattering mechanisims, i.e, impurity, polar optical phonon, acoustic phonon, piezoelectric and electron plasmon are inculded in the calculation. Ionized imurity scattering has been treated beyound the Born approximation using the phase-shift analysis. It is found that the electron mobility decreases monotonically as the temperature increases from 100 to 500 K. The low temperature value of electron mobilty increases significantly with increasing doping concentration. The iterative results are in fair agreement with other recent calculations obtained using the relaxation-time approximation and experimental methods.

Subcritical multiplication measurements with a BeO reflected 233U uranyl nitrate solution system

International Nuclear Information System (INIS)

Job, P.K.; Srinivasan, M.; Nargundkar, V.R.; Chandramoleshwar, K.; Pasupathy, C.S.; Das, S.; Mayankutty, P.C.

1978-01-01

A series of subcritical multiplication measurements were carried out in PURNIMA with 233 U uranyl nitrate solution contained in all 11 x 11 cm 2 square sectional tank and reflected by 30 cm thickness of BeO on all sides. The objective of these experiments was to determine the 'Minimum critical mass' of the system in rectangular parellelopiped geometry. The rectangular aluminium core tank was attached to the bottom of an alpha tight glove box. BeO reflector was arranged below the glove box outside the core tank. The system multiplication was measured as a function of solution concentration and core volume by means of neutron detectors placed outside the assembly. The extrapolated critical mass was obtained through conventional inverse counts plot. The maximum amount of 233 U used was 120 gms. The rectangular geometry was estimated to be 235 +- 10 gms, in the concentration range of 80 to 120 gms/litre of 233 U. The experimental set up, procedure adopted, method of analysis and the details of the results are described. (author)

Diffusion Parameters of BeO by the Pulsed Neutron Method

International Nuclear Information System (INIS)

Joshi, B.V.; Nargundkar, V.R.; Subbarao, K.

1965-01-01

The use of the pulsed neutron method for the precise determination of the diffusion parameters of moderators is described. The diffusion parameters of BeO have been obtained by this method. The neutron bursts were produced from a cascade accelerator by pulsing the ion source and using the Be (d, n) reaction. The detector was an enriched boron trifluoride proportional counter. It is shown that by a proper choice of the counter position arid length, and the source position, most of the space harmonics can be eliminated. Any constant background can be accounted for in the calculation of the decay constant. Very large bucklings were not used to avoid time harmonics. Any remaining harmonic content was rendered ineffective by the use of adequate time delay. The decay constant of the fundamental mode of the thermal neutron population was determined for several bucklings. Conditions to be satisfied for an accurate determination of the diffusion cooling constant C are discussed. The following values are obtained for BeO: λ 0 = absorption constant = 156.02 ± 4.37 s -1 D = diffusion coefficient = (1.3334 ± 0.0128) x 10 5 cm 2 /s C = diffusion cooling constant = (-4.8758 ± 0.5846) x 10 5 cm 4 /s. The effect of neglecting the contribution of the B 6 term on the determination of the diffusion parameters was estimated and is shown to be considerable. The reason for the longstanding discrepancy between the values of C obtained for the same moderator by different workers is attributed to this. (author) [fr

Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

Science.gov (United States)

Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

2010-09-01

We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

Reaction Cross Section Calculations in Neutron Induced Reactions and GEANT4 Simulation of Hadronic Interactions for the Reactor Moderator Material BeO

Directory of Open Access Journals (Sweden)

Veli ÇAPALI

2016-05-01

Full Text Available BeO is one of the most common moderator material for neutron moderation; due to its high density, neutron capture cross section and physical-chemical properties that provides usage at elevated temperatures. As it’s known, for various applications in the field of reactor design and neutron capture, reaction cross–section data are required. The cross–sections of (n,α, (n,2n, (n,t, (n,EL and (n,TOT reactions for 9Be and 16O nuclei have been calculated by using TALYS 1.6 Two Component Exciton model and EMPIRE 3.2 Exciton model in this study. Hadronic interactions of low energetic neutrons and generated isotopes–particles have been investigated for a situation in which BeO was used as a neutron moderator by using GEANT4, which is a powerful simulation software. In addition, energy deposition along BeO material has been obtained. Results from performed calculations were compared with the experimental nuclear reaction data exist in EXFOR.

Valence band offset of β-Ga2O3/wurtzite GaN heterostructure measured by X-ray photoelectron spectroscopy.

Science.gov (United States)

Wei, Wei; Qin, Zhixin; Fan, Shunfei; Li, Zhiwei; Shi, Kai; Zhu, Qinsheng; Zhang, Guoyi

2012-10-10

A sample of the β-Ga2O3/wurtzite GaN heterostructure has been grown by dry thermal oxidation of GaN on a sapphire substrate. X-ray diffraction measurements show that the β-Ga2O3 layer was formed epitaxially on GaN. The valence band offset of the β-Ga2O3/wurtzite GaN heterostructure is measured by X-ray photoelectron spectroscopy. It is demonstrated that the valence band of the β-Ga2O3/GaN structure is 1.40 ± 0.08 eV.

Fabrication of hollow-sphere films of wurtzite CuInS{sub 2} on copper substrate

Energy Technology Data Exchange (ETDEWEB)

Lei, Shuijin, E-mail: shjlei@ncu.edu.cn [School of Materials Science and Engineering, Nanchang University, Nanchang, Jiangxi 330031 (China); Wang, Chunying [School of Materials Science and Engineering, Nanchang University, Nanchang, Jiangxi 330031 (China); Huang, Qiang [School of Electromechanical Engineering, Nanchang University, Nanchang, Jiangxi 330031 (China); Liu, Lei; Ge, Yang; Tang, Qingliu; Cheng, Baochang; Xiao, Yanhe; Zhou, Lang [School of Materials Science and Engineering, Nanchang University, Nanchang, Jiangxi 330031 (China)

2013-12-16

As important semiconductors, I–III–VI{sub 2} compounds have attracted wide attention, among which the wurtzite structured CuInS{sub 2} has been the research focus due to its metastable phase. In this paper, the wurtzite CuInS{sub 2} hollow-sphere films have been successfully prepared on copper substrate in a self-designed solvothermal detached system. The films of Cu(OH){sub 2} one-dimensional nanostructure arrays and thioacetamide were used as the precursors and triethylene glycol was used as the solvent. Experiments showed that the amount of indium trichloride played a determinative role in the final morphology of the products. Meanwhile, the one-dimensional nanostructure arrays and the detached solvothermal system have great influences on the crystal shape as well. Based on the experimental results, a possible formation mechanism for the CuInS{sub 2} hollow spheres was also proposed. The UV–Vis absorption spectrum showed a broad absorption over the entire visible light and extending into the near-infrared region and presented the band gap of 1.53 eV for the as-prepared wurtzite CuInS{sub 2}, which indicates the potential applications in solar cells. - Highlights: • A self-designed detached system along with solvothermal treatment was developed. • Wurtzite CuInS{sub 2} hollow-sphere films were successfully fabricated on Cu substrate. • The detached system and InCl{sub 3} usage were crucial for the hollow spheres. • The broadband absorption and 1.53 eV band-gap indicates its potentials in PV.

In-situ x-ray characterization of wurtzite formation in GaAs nanowires

Energy Technology Data Exchange (ETDEWEB)

Krogstrup, Peter; Hannibal Madsen, Morten; Nygaard, Jesper; Feidenhans' l, Robert [Nano-Science Center, Niels Bohr Institute, University of Copenhagen, Copenhagen (Denmark); Hu Wen [Quantum Beam Science Directorate, Japan Atomic Energy Agency, 1-1-1 Koto, Sayo, Hyogo 679-5148 (Japan); Kozu, Miwa; Nakata, Yuka [University of Hyogo, 3-2-1 Koto, Kamigori, Hyogo 678-1297 (Japan); Takahasi, Masamitu [Quantum Beam Science Directorate, Japan Atomic Energy Agency, 1-1-1 Koto, Sayo, Hyogo 679-5148 (Japan); University of Hyogo, 3-2-1 Koto, Kamigori, Hyogo 678-1297 (Japan)

2012-02-27

In-situ monitoring of the crystal structure formation during Ga-assisted GaAs nanowire growth on Si(111) substrates has been performed in a combined molecular beam epitaxy growth and x-ray characterization experiment. Under Ga rich conditions, we show that an increase in the V/III ratio increases the formation rate of the wurtzite structure. Moreover, the response time for changes in the structural phase formation to changes in the beam fluxes is observed to be much longer than predicted time scales of adatom kinetics and liquid diffusion. This suggests that the morphology of the growth interface plays the key role for the relative growth structure formation rates.

Metastable growth of pure wurtzite InGaAs microstructures.

Science.gov (United States)

Ng, Kar Wei; Ko, Wai Son; Lu, Fanglu; Chang-Hasnain, Connie J

2014-08-13

III-V compound semiconductors can exist in two major crystal phases, namely, zincblende (ZB) and wurtzite (WZ). While ZB is thermodynamically favorable in conventional III-V epitaxy, the pure WZ phase can be stable in nanowires with diameters smaller than certain critical values. However, thin nanowires are more vulnerable to surface recombination, and this can ultimately limit their performances as practical devices. In this work, we study a metastable growth mechanism that can yield purely WZ-phased InGaAs microstructures on silicon. InGaAs nucleates as sharp nanoneedles and expand along both axial and radial directions simultaneously in a core-shell fashion. While the base can scale from tens of nanometers to over a micron, the tip can remain sharp over the entire growth. The sharpness maintains a high local surface-to-volume ratio, favoring hexagonal lattice to grow axially. These unique features lead to the formation of microsized pure WZ InGaAs structures on silicon. To verify that the WZ microstructures are truly metastable, we demonstrate, for the first time, the in situ transformation from WZ to the energy-favorable ZB phase inside a transmission electron microscope. This unconventional core-shell growth mechanism can potentially be applied to other III-V materials systems, enabling the effective utilization of the extraordinary properties of the metastable wurtzite crystals.

In vitro responses of canine alveolar lymphocytes to BeSO4 after inhalation exposure to BeO: comparisons with human chronic berylliosis

International Nuclear Information System (INIS)

Haley, P.J.; Finch, G.L.; Mewhinney, J.A.; Hahn, F.F.; Hoover, M.D.; Bice, D.E.

1988-01-01

Alveolar lymphocytes obtained by broncho-alveolar lavage (BAL) and peripheral blood lymphocytes from 20 dogs exposed once by inhalation to achieve low or high initial lung burdens (ILB) of beryllium oxide (BeO) calcined at one of two different temperatures, 500 deg. C or 1000 deg. C, were cultured in vitro with BeSO 4 . Positive BAL lymphocyte responses were observed at 6 and 7 mo after exposure, with peak responses occurring at 7 mo followed by a rapid decline. Peak BAL SI values ranged from a high of 64 at 6 mo to a low of 6 at 7 mo. Positive blood SI were observed at 7, 15, 18, and 22 mo after exposure in some, but not all, dogs with high or low ILBs of 500 deg. C or 1000 deg. C BeO. Lymphocytes from lung and blood of control dogs did not respond in vitro to BeSO 4 . These data indicate that a single exposure of dogs to an aerosol of BeO can result in beryllium-specific immune responses by alveolar lymphocytes. (author)

Towards an elastic model of wurtzite AlN nanowires

International Nuclear Information System (INIS)

Mitrushchenkov, A; Chambaud, G; Yvonnet, J; He, Q-C

2010-01-01

Starting with ab initio calculations of AlN wurtzite [0001] nanowires with diameters up to 4 nm, a finite element method is developed to deal with larger nanostructures/nanoparticles. The ab initio calculations show that the structure of the nanowires can be well represented by an internal part with AlN bulk elastic properties, and one atomic surface layer with its own elastic behavior. The proposed finite element method includes surface elements with their own elastic properties using surface elastic coefficients deduced from the ab initio calculations. The elastic properties obtained with the finite element model compare very well with those obtained with the full ab initio calculations.

Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

KAUST Repository

Zhang, Muwei

2017-06-14

The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

KAUST Repository

Zhang, Muwei; Li, Xiaohang

2017-01-01

The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

Electronic structure and optical properties of the scintillation material wurtzite ZnS(Ag)

Institute of Scientific and Technical Information of China (English)

Dong-Yang Jiang; Zheng Zhang; Rui-Xue Liang; Zhi-Hong Zhang; Yang Li; Qiang Zhao; Xiao-Ping Ouyang

2017-01-01

In order to investigate the effect of Ag doping (ZnS(Ag)) and Zn vacancy (Vzn) on the alpha particle detection performance of wurtzite (WZ) ZnS as a scintillation cell component,the electronic structure and optical properties of ZnS,ZnS(Ag),and Vzn were studied by firstprinciple calculation based on the density functional theory.The results show that the band gaps of ZnS,ZnS(Ag),and Vzn are 2.17,1.79,and 2.37 eV,respectively.Both ZnS(Ag) and Vzn enhance the absorption and reflection of the low energy photons.A specific energy,about 2.9 eV,leading to decrease of detection efficiency is observed.The results indicate that Ag doping has a complex effect on the detection performance.It is beneficial to produce more visible light photons than pure WZ ZnS when exposed to the same amount of radiation,while the increase of the absorption to visible light photons weakens the detection performance.Zn vacancy has negative effect on the detection performance.If we want to improve the detection performance of WZ ZnS,Ag doping will be a good way,but we should reduce the absorption to visible light photons and control the number of Zn vacancy rigorously.

Pseudodirect to Direct Compositional Crossover in Wurtzite GaP/InxGa1–xP Core–Shell Nanowires

KAUST Repository

Gagliano, L.; Belabbes, Abderrezak; Albani, M.; Assali, S.; Verheijen, M. A.; Miglio, L.; Bechstedt, F.; Haverkort, J. E. M.; Bakkers, E. P. A. M.

2016-01-01

Thanks to their uniqueness, nanowires allow the realization of novel semiconductor crystal structures with yet unexplored properties, which can be key to overcome current technological limits. Here we develop the growth of wurtzite GaP/InGaP core

Polarity of wurtzite crystals by photoelectron diffraction

Czech Academy of Sciences Publication Activity Database

Bartoš, Igor; Romanyuk, Olexandr

2014-01-01

Roč. 315, OCT (2014), s. 506-509 ISSN 0169-4332 Grant - others:AVČR(CZ) M100101201 Institutional support: RVO:68378271 Keywords : wurtzite semiconductors * surface polarity * X-ray photoelectron diffraction * XPD Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.711, year: 2014 http://www.sciencedirect.com/science/article/pii/S016943321400066X

OSL response bleaching of BeO samples, using fluorescent light and blue LEDs

International Nuclear Information System (INIS)

Groppo, Daniela Piai; Caldas, Linda V.E.

2015-01-01

The optically stimulated luminescence (OSL) is widely used as a dosimetric technique for many applications. In this work, the OSL response bleaching of BeO samples was studied. The samples were irradiated using a beta radiation source ( 90 Sr+ 90 Y); the bleaching treatments (fluorescent light and blue LEDs) were performed, and the results were compared. Various optical treatment time intervals were tested until reaching the complete bleaching of the OSL response. The best combination of the time interval and bleaching type was analyzed. (author)

OSL response bleaching of BeO samples, using fluorescent light and blue LEDs

International Nuclear Information System (INIS)

Groppo, D P; Caldas, L V E

2016-01-01

The optically stimulated luminescence (OSL) is widely used as a dosimetric technique for many applications. In this work, the OSL response bleaching of BeO samples was studied. The samples were irradiated using a beta radiation source ("9"0Sr+"9"0Y); the bleaching treatments (fluorescent light and blue LEDs) were performed, and the results were compared. Various optical treatment time intervals were tested until reaching the complete bleaching of the OSL response. The best combination of the time interval and bleaching type was analyzed. (paper)

Room temperature ferromagnetism in Zn{sub 1-x}Co{sub x}S thin films with wurtzite structure

Energy Technology Data Exchange (ETDEWEB)

Patel, Shiv P., E-mail: shivpoojanbhola@gmail.com [Physics Department, University of Allahabad, Allahabad 211002 (India); Pivin, J.C. [CSNSM, IN2P3-CNRS, Batiment 108, F-91405 Orsay Campus (France); Chawla, A.K.; Chandra, Ramesh [Nanoscience Laboratory, IIC, Indian Institute of Technology, Roorkee 247667 (India); Kanjilal, D. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India); Kumar, Lokendra, E-mail: lkumarau@gmail.com [Physics Department, University of Allahabad, Allahabad 211002 (India)

2011-11-15

The magnetic properties of Zn{sub 1-x}Co{sub x}S (x=0.025 and 0.05) thin films grown on {alpha}-quartz substrates at different temperatures (T{sub S}) of 200, 400 and 600 deg. C by means of pulsed laser deposition are presented. The films are crystallized with wurtzite structure. Optical absorption and transmission electron microscopy measurements indicate that Co ions are substituted to Zn on tetrahedral sites. Their magnetic response is composed of ferromagnetic and paramagnetic components of which respective strengths depend on T{sub S} and Co concentration. This behavior is interpreted as due to fluctuations in the magnetic ordering, depending on grain size and site location in grain boundaries or in crystal cores. - Highlights: > Co doped ZnS thin films have been fabricated at different substrate temperatures. > Magnetization in the films changes with changing substrate temperature. > Substitution of Co on Zn sites gives room temperature intrinsic ferromagnetism. > Magnetization in the films is composed of ferromagnetic and paramagnetic components.

Strain effects in polytypical wurtzite/zinc-blend nanowhiskers

Science.gov (United States)

Sipahi, Guilherme; Faria, Paulo

2012-02-01

The recent interest on III-V nanowhiskers has led to the growth of high quality samples of systems with two different crystalline structures [1]. The crystals grown in [111]-direction for the zinc-blend (ZB) phase and [0001]-direction for the wurtzite (WZ) phase are very similar and can both be described as stacked hexagonal layers. The effect of two different structural phases coexisting in the same nanostrucure is known as polytypism and creates confinement profiles similar to a heterostructure. One can notice band offsets at the interface and the formation of electronic minibands that can be explored to design systems for device applications. Although some of the III-V compounds do not present WZ structure in bulk form, recent calculations [2] presented a theoretical prediction of their band structure. However, as they considered that ZB and WZ to have the same lattice parameters no strain effects should appear on a first approach. Our theoretical approach introduces strain effects in our previous model [3] by using group theory arguments. It allows the analysis of the biaxial strain effects for both structures in a single matrix. [1] P. Caroff et al. Nature Nanotech. 4, 50, 2009. [2] A. De and C. E. Pryor, Phys. Rev. B 81, 155210, 2010 [3] http://arxiv.org/abs/1012.022

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

International Nuclear Information System (INIS)

Mamand, S.M.; Omar, M.S.; Muhammad, A.J.

2012-01-01

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: ► A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. ► A direct method is used to calculate phonon group velocity for these nanowires. ► 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. ► Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2–300 K, was performed using a modified Callaway model. Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10 14 m −2 the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10 14 m −2 , lattice thermal conductivity would be independent of that.

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

Energy Technology Data Exchange (ETDEWEB)

Mamand, S.M., E-mail: soran.mamand@univsul.net [Department of Physics, College of Science, University of Sulaimani, Sulaimanyah, Iraqi Kurdistan (Iraq); Omar, M.S. [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq); Muhammad, A.J. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq)

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model. Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.

Study of vibrational modes and specific heat of wurtzite phase of BN

Energy Technology Data Exchange (ETDEWEB)

Singh, Daljit, E-mail: daljit.jt@gmail.com; Sinha, M. M. [Department of Physics, SLIET, Longowal (India)

2016-05-06

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

Study of vibrational modes and specific heat of wurtzite phase of BN

International Nuclear Information System (INIS)

Singh, Daljit; Sinha, M. M.

2016-01-01

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

An analytical model of anisotropic low-field electron mobility in wurtzite indium nitride

International Nuclear Information System (INIS)

Wang, Shulong; Liu, Hongxia; Song, Xin; Guo, Yulong; Yang, Zhaonian

2014-01-01

This paper presents a theoretical analysis of anisotropic transport properties and develops an anisotropic low-field electron analytical mobility model for wurtzite indium nitride (InN). For the different effective masses in the Γ-A and Γ-M directions of the lowest valley, both the transient and steady state transport behaviors of wurtzite InN show different transport characteristics in the two directions. From the relationship between velocity and electric field, the difference is more obvious when the electric field is low in the two directions. To make an accurate description of the anisotropic transport properties under low field, for the first time, we present an analytical model of anisotropic low-field electron mobility in wurtzite InN. The effects of different ionized impurity scattering models on the low-field mobility calculated by Monte Carlo method (Conwell-Weisskopf and Brooks-Herring method) are also considered. (orig.)

Optical study of the band structure of wurtzite GaP nanowires

KAUST Repository

Assali, S.

2016-07-25

We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140–2.164–2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature-dependence. The excitonic nature of those peaks is critically discussed, leading to a direct band gap of ∼2.190 eV and to a resonant state associated with the γ-line ∼80 meV above the Γ8C conduction band edge.

Optical study of the band structure of wurtzite GaP nanowires

KAUST Repository

Assali, S.; Greil, J.; Zardo, I.; Belabbes, Abderrezak; de Moor, M. W. A.; Koelling, S.; Koenraad, P. M.; Bechstedt, F.; Bakkers, E. P. A. M.; Haverkort, J. E. M.

2016-01-01

We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140–2.164–2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature-dependence. The excitonic nature of those peaks is critically discussed, leading to a direct band gap of ∼2.190 eV and to a resonant state associated with the γ-line ∼80 meV above the Γ8C conduction band edge.

Optical characterization of InAs quantum wells and dots grown radially on wurtzite InP nanowires

International Nuclear Information System (INIS)

Lindgren, David; Kawaguchi, Kenichi; Heurlin, Magnus; Borgström, Magnus T; Pistol, Mats-Erik; Samuelson, Lars; Gustafsson, Anders

2013-01-01

Correlated micro-photoluminescence (μPL) and cathodoluminescence (CL) measurements are reported for single core–shell InP–InAs wurtzite nanowires grown using metal–organic vapor phase epitaxy. Samples covering a radial InAs shell thickness of 1–12 ML were investigated. The effective masses for the wurtzite material were determined from the transition energy dependence of the InAs shell thickness, using a model based on linear deformation potential theory. InP cores with segments of mixed zincblende and wurtzite, on which quantum dots nucleated selectively, were also investigated. Narrow peaks were observed by μPL and the spatial origin of the emission was identified with CL imaging. (paper)

Structural and thermal analysis of a solid-cooled, low energy booster, radio-frequency-cavity tuner at the Superconducting Super Collider

International Nuclear Information System (INIS)

Ranganathan, R.; Propp, A.; Dao, B.; Campbell, B.

1993-04-01

A three-dimensional heat conduction and structural model was developed to analyze and optimize the design of a solid-cooled low energy booster (LEB) radio-frequency (RF) cavity tuner concept. Consideration was given to three cooling options: (1) using beryllium oxide (BeO) disks, (2) using aluminum nitride (A1N) disks and (3) using neither BeO nor AlN disks. The results indicate that solid cooling is feasible from thermal and structural viewpoints if a minimum of two BeO disks or four AlN disks are used

Structural and thermal analysis of a solid-cooled, low energy booster, radio-frequency-cavity tuner at the Superconducting Super Collider

Energy Technology Data Exchange (ETDEWEB)

Ranganathan, R.; Propp, A.; Dao, B.; Campbell, B.

1993-04-01

A three-dimensional heat conduction and structural model was developed to analyze and optimize the design of a solid-cooled low energy booster (LEB) radio-frequency (RF) cavity tuner concept. Consideration was given to three cooling options: (1) using beryllium oxide (BeO) disks, (2) using aluminum nitride (A1N) disks and (3) using neither BeO nor AlN disks. The results indicate that solid cooling is feasible from thermal and structural viewpoints if a minimum of two BeO disks or four AlN disks are used.

Pseudodirect to Direct Compositional Crossover in Wurtzite GaP/InxGa1–xP Core–Shell Nanowires

KAUST Repository

Gagliano, L.

2016-11-29

Thanks to their uniqueness, nanowires allow the realization of novel semiconductor crystal structures with yet unexplored properties, which can be key to overcome current technological limits. Here we develop the growth of wurtzite GaP/InGaP core-shell nanowires with tunable indium concentration and optical emission in the visible region from 590 nm (2.1 eV) to 760 nm (1.6 eV). We demonstrate a pseudodirect (δ-δ) to direct (δ-δ) transition crossover through experimental and theoretical approach. Time resolved and temperature dependent photoluminescence measurements were used, which led to the observation of a steep change in carrier lifetime and temperature dependence by respectively one and 3 orders of magnitude in the range 0.28 ± 0.04 ≤ x ≤ 0.41 ± 0.04. Our work reveals the electronic properties of wurtzite InGaP.

Increase of thermal conductivity of uranium dioxide nuclear fuel pellets with beryllium oxide addition; Condutividade termica de pastilhas de combustivel nuclear de UO{sub 2}-BeO nas temperaturas de 25 deg C e 100 deg C

Energy Technology Data Exchange (ETDEWEB)

Camarano, D.M.; Mansur, F.A.; Santos, A.M.M. dos; Ferraz, W.B., E-mail: dmc@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTM/CNEN-MG), Belo Horizonte, MG (Brazil)

2016-07-01

The UO{sub 2} fuel is one of the most used nuclear fuel in thermal reactors and has many advantages such as high melting point, chemical compatibility with cladding, etc. However, its thermal conductivity is relatively low, which leads to a premature degradation of the fuel pellets due to a high radial temperature gradient during reactor operation. An alternative to avoid this problem is to increase the thermal conductivity of the fuel pellets, by adding beryllium oxide (BeO). Pellets of UO{sub 2} and UO{sub 2}-BeO were obtained from a homogenized mixture of powders of UO{sub 2} and BeO, containing 2% and 3% by weight of BeO and sintering at 1750 °C for 3 h under H{sub 2} atmosphere after uniaxial pressing at 400 MPa. The pellet densities were obtained by xylol penetration-immersion method and the thermal diffusivity, specific heat and thermal conductivity were determined according to ASTM E-1461 at room temperature (25 deg C) and 100 deg C. The thermal diffusivity measurements were carried out employing the laser flash method. The thermal conductivity obtained at 25 deg C showed an increase with the addition of 2% and 3% of BeO corresponding to 19% and 28%, respectively. As for the measurements carried out at 100 deg C, there was an increase in the thermal conductivity for the same BeO contents of 20% and 31%. These values as a percentage of increased conductivity were obtained in relation to the UO{sub 2} pellets. (author)

Wurtzite/zinc-blende electronic-band alignment in basal-plane stacking faults in semi-polar GaN

Science.gov (United States)

Monavarian, Morteza; Hafiz, Shopan; Izyumskaya, Natalia; Das, Saikat; Özgür, Ümit; Morkoç, Hadis; Avrutin, Vitaliy

2016-02-01

Heteroepitaxial semipolar and nonpolar GaN layers often suffer from high densities of extended defects including basal plane stacking faults (BSFs). BSFs which are considered as inclusions of cubic zinc-blende phase in wurtzite matrix act as quantum wells strongly affecting device performance. Band alignment in BSFs has been discussed as type of band alignment at the wurtzite/zinc blende interface governs the response in differential transmission; fast decay after the pulse followed by slow recovery due to spatial splitting of electrons and heavy holes for type- II band alignment in contrast to decay with no recovery in case of type I band alignment. Based on the results, band alignment is demonstrated to be of type II in zinc-blende segments in wurtzite matrix as in BSFs.

Quinary wurtzite Zn-Ga-Ge-N-O solid solutions and their photocatalytic properties under visible light irradiation

Science.gov (United States)

Xie, Yinghao; Wu, Fangfang; Sun, Xiaoqin; Chen, Hongmei; Lv, Meilin; Ni, Shuang; Liu, Gang; Xu, Xiaoxiang

2016-01-01

Wurtzite solid solutions between GaN and ZnO highlight an intriguing paradigm for water splitting into hydrogen and oxygen using solar energy. However, large composition discrepancy often occurs inside the compound owing to the volatile nature of Zn, thereby prescribing rigorous terms on synthetic conditions. Here we demonstrate the merits of constituting quinary Zn-Ga-Ge-N-O solid solutions by introducing Ge into the wurtzite framework. The presence of Ge not only mitigates the vaporization of Zn but also strongly promotes particle crystallization. Synthetic details for these quinary compounds were systematically explored and their photocatalytic properties were thoroughly investigated. Proper starting molar ratios of Zn/Ga/Ge are of primary importance for single phase formation, high particle crystallinity and good photocatalytic performance. Efficient photocatalytic hydrogen and oxygen production from water were achieved for these quinary solid solutions which is strongly correlated with Ge content in the structure. Apparent quantum efficiency for optimized sample approaches 1.01% for hydrogen production and 1.14% for oxygen production. Theoretical calculation reveals the critical role of Zn for the band gap reduction in these solid solutions and their superior photocatalytic acitivity can be understood by the preservation of Zn in the structure as well as a good crystallinity after introducing Ge.

The Upper Miocene Lake Pannon marl from the Filijala Open Pit (Beočin, northern Serbia: New geological and paleomagnetic data

Directory of Open Access Journals (Sweden)

Ganić Meri

2010-01-01

Full Text Available This work presents major lithological, structural, paleontological and paleomagnetic characteristics of the Upper Miocene Pannonian marl in the Filijala Open Pit of the La Farge Cement Plant near Beočin, northern Serbia. Pannonian marl lies between the underlying heterogeneous Sarmatian deposits and the overlying set of Pontian sand beds and Quaternary sediments. The open pit is located on the NE range of Fruška Gora, a horst structure with a core of Paleozoic, Mesozoic and Paleogene rocks in a complex structural pattern. Pannonian sediments, which are part of a younger structural stage, deposited on the horst limbs. The Pannonian marl strata dip at angles from 12° to 26° (to the NNW, forming a monocline. The strata deformations are a consequence of radial tectonics and are a potential source of landslides. The many mollusks (7 gastropod and 9 bivalve species and ostracodes (27 species and their biostratigraphical position indicate marl deposition throughout the Pannonian age. A paleomagnetic investigation established that the marl has inconsistent remanent magnetization (with bad statistical parameters, which originates from neoformed magnetite.

Neutron Spectra in H{sub 2}O, D{sub 2}O, BeO and CH{sub 2}; Spectres de Neutrons dans H{sub 2}O, D{sub 2}O, BeO et CH{sub 2}; Spektry nejtronov v H{sub 2}O, D{sub 2}O, BeO i CH{sub 2}; Espectros Neutronicos en H{sub 2}O, D{sub 2}O, BeO y CH{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Neill, J. M.; Young, J. C.; Trimble, G. D.; Beyster, J. R. [General Atomic Division of General Dynamics Corporation, John Jay Hopkins Laboratory for Pure and Applied Science, San Diego, CA (United States)

1965-08-15

Thermal neutron spectral measurements in moderators of interest to reactor technology are being made at General Atomic. The purpose of these measurements is to provide an integral check of the adequacy of proposed scattering models for these moderators. At present the scattering kernels are obtained by measuring the double differential scattering cross-sections directly, or by inferring them from a study of the vibrational and rotational motions of the molecules in a liquid or the lattice vibrational spectrum in a solid. The direct measurement has suffered from some experimental difficulties, such as obtaining the desired intensity and resolution and making the proper corrections for multiple scattering in the sample. From the standpoint of the application to reactor technology, the latter procedure for obtaining the scattering kernel has been more satisfactory in many instances. The integral measurements that have been made, coupled to comparative calculations of the neutron spectra, allow comment to be made on the status of the theoretical scattering models for H{sub 2}O, D{sub 2}O and BeO. In this paper, angular- and position-dependent spectra measured in H{sub 2}O and D{sub 2}O poisoned with boron or cadmium are presented and show improved agreement with the theoretical values. It appears that the Nelkin model for H{sub 2}O provides a reasonable first description for the scattering by that moderator. It also appears that the Honeck model for D{sub 2}O, an extension of the incoherent model for H{sub 2}O of Nelkin, is also an adequate description for some applications. This is surprising since deuterium, unlike hydrogen, is mostly a coherent scatterer; however it supports recent studies by Koppel which showed that the intramolecular and intermolecular interference scattering terms in D{sub 2}O tend to cancel. Measured angularly-dependent neutron spectra in BeO poisoned with borated stainless steel are also presented. In general the agreement of measurement with

Carrier thermalization dynamics in single zincblende and wurtzite InP Nanowires.

Science.gov (United States)

Wang, Yuda; Jackson, Howard E; Smith, Leigh M; Burgess, Tim; Paiman, Suriati; Gao, Qiang; Tan, Hark Hoe; Jagadish, Chennupati

2014-12-10

Using transient Rayleigh scattering (TRS) measurements, we obtain photoexcited carrier thermalization dynamics for both zincblende (ZB) and wurtzite (WZ) InP single nanowires (NW) with picosecond resolution. A phenomenological fitting model based on direct band-to-band transition theory is developed to extract the electron-hole-plasma density and temperature as a function of time from TRS measurements of single nanowires, which have complex valence band structures. We find that the thermalization dynamics of hot carriers depends strongly on material (GaAs NW vs InP NW) and less strongly on crystal structure (ZB vs WZ). The thermalization dynamics of ZB and WZ InP NWs are similar. But a comparison of the thermalization dynamics in ZB and WZ InP NWs with ZB GaAs NWs reveals more than an order of magnitude slower relaxation for the InP NWs. We interpret these results as reflecting their distinctive phonon band structures that lead to different hot phonon effects. Knowledge of hot carrier thermalization dynamics is an essential component for effective incorporation of nanowire materials into electronic devices.

Investigation into structure of berylliumaluminium silicate glasses and crystals by X-ray spectroscopy

International Nuclear Information System (INIS)

Tykachinskij, I.D.; Gorbachev, V.V.; Petrakov, V.N.; Varshal, B.G.; Bystrakov, A.S.; Dmitriev, I.D.; Zatsepin, A.F.; Blaginina, L.A.

1983-01-01

For the purpose of elucidating the structural state of Be 2+ and Al 3+ ions as well as the nature of Be-O bond the investigation of glasses obtained from BeO, Al 2 O 3 and SiO 2 with different component composition is undertaken by X-ray spectroscopy. In three-component beryllium alumosilicate glasses at the ratio γ=Al 2 O 3 /BeO=0.34-1.92 the main part of Al 3+ cations forms AlO 4 groups. Be 2+ cations probably occupy several non-equivalent states. At the ''crystal-glass'' transition the reorganization of near structure of beryllium alumosilicate frame with appearance in a glass in contrast to crystal analog of beryllium cations playing the role of a glass former (being a part of glass net) as well as a modifier role occurs. For compositions with γ=1 the degree of ionic character of the Be-O bond is the greatest. The increase of Be 2+ cations fraction being a part of the glass net is characteristic feature of the glasses with parameter values γ not equal to 1

Exciton binding energy in wurtzite InGaN/GaN quantum wells

International Nuclear Information System (INIS)

Park, Seoung-Hwan; Kim, Jong-Jae; Kim, Hwa-Min

2004-01-01

The internal field and carrier density effects on the exciton binding energies in wurtzite (WZ) InGaN/GaN quantum-well (QW) structures are investigated using the multiband effective-mass theory, and are compared with those obtained from the at-band model and with those of GaN/AlGaN QW structures. The exciton binding energy is significantly reduced with increasing sheet carrier density, suggesting that excitons are nearly bleached at densities around 10 12 cm -2 for both InGaN/GaN and GaN/AlGaN QW structures. With the inclusion of the internal field, the exciton binding energy is substantialy reduced compared to that of the at-band model in the investigated region of the wells. This can be explained by a decrease in the momentum matrix element and an increase in the inverse screening length due to the internal field. The exciton binding energy of the InGaN/GaN structure is smaller than that of the GaN/AlGaN structure because InGaN/GaN structures have a smaller momentum matrix element and a larger inverse screening length than GaN/AlGaN structures.

Polarity effects in the x-ray photoemission of ZnO and other wurtzite semiconductors

International Nuclear Information System (INIS)

Allen, M. W.; Zemlyanov, D. Y.; Waterhouse, G. I. N.; Metson, J. B.; Veal, T. D.; McConville, C. F.; Durbin, S. M.

2011-01-01

Significant polarity-related effects were observed in the near-surface atomic composition and valence band electronic structure of ZnO single crystals, investigated by x-ray photoemission spectroscopy using both Al K α (1486.6 eV) and synchrotron radiation (150 to 1486 eV). In particular, photoemission from the lowest binding energy valence band states was found to be significantly more intense on the Zn-polar face compared to the O-polar face. This is a consistent effect that can be used as a simple, nondestructive indicator of crystallographic polarity in ZnO and other wurtzite semiconductors.

Dependence of some characteristics of granulated wurtzite boron nitride powders on conditions of their production

International Nuclear Information System (INIS)

Volkogon, V.M.

1986-01-01

Compaction of wurtzite boron nitride powders (both pure and with plasticizers) by different methods is studied for its peculiarities. Compaction of powders in all cases is established to obey basic regularities of compaction. Such physical and technological characteristics of wurtzite boron nitride powders granulated after preliminary compaction as specific surface, bulk weight and yield point are studied. It is shown that properties of these powders depend on the method of their compaction prior to granulation. Powders produced after preliminary compaction of initial BN W powders under high static and dynamic pressures possess the best characteristics

Analysis of UO{sub 2}-BeO fuel under transient using fuel performance code

Energy Technology Data Exchange (ETDEWEB)

Gomes, Daniel S.; Abe, Alfredo Y.; Muniz, Rafael O.R.; Giovedi, Claudia, E-mail: dsgomes@ipen.br, E-mail: alfredo@ctmsp.mar.mil.br, E-mail: rafael.orm@gmail.com, E-mail: claudia.giovedi@ctmsp.mar.mil.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Universidade de São Paulo (USP), São Paulo, SP (Brazil). Departamento de Engenharia Naval e Oceânica

2017-11-01

Recent research has appointed the need to replace the classic fuel concept, used in light water reactors. Uranium dioxide has a weak point due to the low thermal conductivity, that produce high temperatures on the fuel. The ceramic composite fuel formed of uranium dioxide (UO{sub 2}), with the addition of beryllium oxide (BeO), presents high thermal conductivity compared with UO{sub 2}. The oxidation of zirconium generates hydrogen gas that can create a detonation condition. One of the preferred options are the ferritic alloys formed of iron-chromium and aluminum (FeCrAl), that should avoid the hydrogen release due to oxidation. In general, the FeCrAl alloys containing 10 - 20Cr, 3 - 5Al, and 0 - 0.12Y in weight percent. The FeCrAl alloys should exhibit a slow oxidation kinetics due to chemical composition. Resistance to oxidation in the presence of steam is improved as a function of the content of chromium and aluminum. In this way, the thermal and mechanical properties of the UO{sub 2}-BeO-10%vol, composite fuel were coupled with FeCrAl alloys and added to the fuel codes. In this work, we examine the fuel rod behavior of UO{sub 2}-10%vol-BeO/FeCrAl, including a simulated transient of reactivity. The fuels behavior shown reduced temperature with UO{sub 2}-BeO/Zr, UO{sub 2}-BeO/FeCrAl also were compared with UO{sub 2}/Zr system. The case reactivity initiated accident analyzed, reproducing the fuel rod called VA-1 using UO{sub 2}/Zr alloys and compared with UO{sub 2}-BeO/FeCrAl. (author)

Electric field dependence of the electron mobility in bulk wurtzite ZnO

Indian Academy of Sciences (India)

Electric field dependence of the electron mobility in bulk wurtzite ZnO. K ALFARAMAWI ... tion to ultraviolet light emitters, gas sensors, surface acoustic wave devices and ..... Dorkel J M and Leturcq P H 1981 Solid-State Electron. 24 8211.

[BEO'S - physical activity and healthy eating at schools in Oberfranken, Bavaria concept and first results of a resource-oriented, systemic approach in school-based health promotion].

Science.gov (United States)

Eichhorn, C; Bodner, L; Liebl, S; Scholz, U; Wozniak, D; Möstl, M; Ungerer-Röhrich, U; Nagel, E; Loss, J

2012-02-01

The high prevalence of overweight among children and adolescents has led to an increase in school-based prevention programmes. The aim of the present paper is to present the concept of an initiative called "BEO'S" as well as the experience made with the implementation und acceptance of this programme in the participating schools. Different from the majority of school-based projects for healthy eating and physical activity, BEO'S pursues a systemic approach that includes the whole school and is tailored to the school's respective resources. Characteristics are (1) the participation of teachers, students, parents, and caretakers, (2) the motivation and empowerment of schools to plan and implement activities by themselves, (3) the focus on environmental approaches, and (4) addressing and considering the individual school's needs and resources. The university project team supports the schools by individual counselling as well as providing information materials, trainings and workshops for teachers, an internet page, newsletters, and financial support. In the school years 2007/08 and 2008/09, BEO'S was conducted at 14 primary and secondary schools in the district of Oberfranken, Bavaria. It was extended to other schools in 2009/10. The short- and mid-term goals are the improvement of the school's environments as well as the eating behaviour and physical activity of the students. In the long run, it is intended to prevent obesity and improve the students' health and school performance. The implementation processes showed that the teachers for physical education and domestic science as well as the headmasters were especially committed. The participation of the teaching staff, the students and the parents proved to be difficult, however. The schools implemented many activities for healthy eating and physical activity, but the planning process was not very systematic: needs assessment, status quo analysis, identification of successful strategies and definition of aims was

Impact of pulse duration in high power impulse magnetron sputtering on the low-temperature growth of wurtzite phase (Ti,Al)N films with high hardness

Energy Technology Data Exchange (ETDEWEB)

Shimizu, Tetsuhide, E-mail: simizu-tetuhide@tmu.ac.jp [Division of Human Mechatronics Systems, Graduate School of System Design, Tokyo Metropolitan University, 6-6, Asahigaoka, Hino-shi, 191-0065 Tokyo (Japan); Teranishi, Yoshikazu; Morikawa, Kazuo; Komiya, Hidetoshi; Watanabe, Tomotaro; Nagasaka, Hiroshi [Surface Finishing Technology Group, Tokyo Metropolitan Industrial Technology Research Institute, 2-4-10, Aomi, Kohtoh-ku, 135-0064 Tokyo (Japan); Yang, Ming [Division of Human Mechatronics Systems, Graduate School of System Design, Tokyo Metropolitan University, 6-6, Asahigaoka, Hino-shi, 191-0065 Tokyo (Japan)

2015-04-30

(Ti,Al)N films were deposited from a Ti{sub 0.33}Al{sub 0.67} alloy target with a high Al content at a substrate temperature of less than 150 °C using high power impulse magnetron sputtering (HIPIMS) plasma. The pulse duration was varied from 60 to 300 μs with a low frequency of 333 Hz to investigate the effects on the dynamic variation of the substrate temperature, microstructural grain growth and the resulting mechanical properties. The chemical composition, surface morphology and phase composition of the films were analyzed by energy dispersive spectroscopy, scanning electron microscopy and X-ray diffraction, respectively. Mechanical properties were additionally measured by using a nanoindentation tester. A shorter pulse duration resulted in a lower rate of increase in the substrate temperature with an exponentially higher peak target current. The obtained films had a high Al content of 70–73 at.% with a mixed highly (0002) textured wurtzite phase and a secondary phase of cubic (220) grains. Even with the wurtzite phase and the relatively high Al contents of more than 70 at.%, the films exhibited a high hardness of more than 30 GPa with a relatively smooth surface of less than 2 nm root-mean-square roughness. The hardest and smoothest surfaces were obtained for pulses with an intermediate duration of 150 μs. The differences between the obtained film properties under different pulse durations are discussed on the basis of the grain growth process observed by transmission electron microscopy. The feasibility of the low-temperature synthesis of AlN rich wurtzite phase (Ti,Al)N films with superior hardness by HIPIMS plasma duration was demonstrated. - Highlights: • Low temperature synthesis of AlN rich wurtzite phase (Ti,Al)N film was demonstrated. • 1 μm-thick TiAlN film was deposited under the temperature less than 150 °C by HIPIMS. • High Al content with highly (0002) textured wurtzite phase structure was obtained. • High hardness of 35 GPa were

Critical Temperature for the Conversion from Wurtzite to Zincblende of the Optical Emission of InAs Nanowires

KAUST Repository

Rota, Michele B.

2017-07-12

One hour annealing at 300 degrees C changes the optical emission characteristics of InAs nanowires (NWs) from the wurtzite (WZ) phase into that of zincblende (ZB). These results are accounted for by the conversion of a small fraction of the NW WZ metastable structure into the stable ZB structure. Several paths toward the polytype transformation in the configuration space are also demonstrated using first-principles calculations. For lower annealing temperatures, emission which is likely related to WZ polytypes is observed at energies that agree with theoretical predictions. These results demonstrate severe constraints on thermal processes to which devices made from InAs WZ NWs can be exposed.

An in-situ chemical reaction deposition of nanosized wurtzite CdS thin films

International Nuclear Information System (INIS)

Chu Juan; Jin Zhengguo; Cai Shu; Yang Jingxia; Hong Zhanglian

2012-01-01

Nanocrystalline CdS thin films were deposited on glass substrates by an ammonia-free in-situ chemical reaction synthesis technique using cadmium cationic precursor solid films as reaction source and sodium sulfide based solutions as anionic reaction medium. Effects of ethanolamine addition to the cadmium cationic precursor solid films, deposition cycle numbers and annealing treatments in Ar atmosphere on structure, morphology, chemical composition and optical properties of the resultant films were investigated by X-ray diffraction, field emission scanning electron microscope, energy dispersive X-ray analysis and UV–Vis spectra measurements. The results show that CdS thin films deposited by the in-situ chemical reaction synthesis have wurtzite structure with (002) plane preferential orientation and crystallite size is in the range of 16 nm–19 nm. The growth of film thickness is almost constant with deposition cycle numbers and about 96 nm per cycle.

Mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals

NARCIS (Netherlands)

Qin, Hongbo; Luan, Xinghe; Feng, Chuang; Yang, Daoguo; Zhang, G.Q.

2017-01-01

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli,

Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride

Science.gov (United States)

Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L.; Roy, Ajit K.; Luo, Tengfei

2016-01-01

Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN) – another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics. PMID:26928396

Wurtzite BAlN and BGaN alloys for heterointerface polarization engineering

KAUST Repository

Liu, Kaikai

2017-11-30

The spontaneous polarization (SP) and piezoelectric (PZ) constants of BxAl1-xN and BxGa1-xN (0 ≤ x ≤ 1) ternary alloys were calculated with the hexagonal structure as reference. The SP constants show moderate nonlinearity due to the volume deformation and the dipole moment difference between the hexagonal and wurtzite structures. The PZ constants exhibit significant bowing because of the large lattice difference between binary alloys. Furthermore, the PZ constants of BxAl1-xN and BxGa1-xN become zero at boron compositions of ∼87% and ∼74%, respectively, indicating non-piezoelectricity. The large range of SP and PZ constants of BxAl1-xN (BAlN) and BxGa1-xN (BGaN) can be beneficial for the compound semiconductor device development. For instance, zero heterointerface polarization ΔP can be formed for BAlN and BGaN based heterojunctions with proper B compositions, potentially eliminating the quantum-confined Stark effect for c-plane optical devices and thus removing the need of non-polar layers and substrates. Besides, large heterointerface polarization ΔP is available that is desirable for electronic devices.

Wurtzite InP/InAs/InP core-shell nanowires emitting at telecommunication wavelengths on Si substrate

International Nuclear Information System (INIS)

Hadj Alouane, M H; Anufriev, R; Chauvin, N; Bru-Chevallier, C; Khmissi, H; Ilahi, B; Maaref, H; Naji, K; Gendry, M; Patriarche, G

2011-01-01

Optical properties of wurtzite InP/InAs/InP core-shell nanowires grown on silicon substrates by solid source molecular beam epitaxy are studied by means of photoluminescence and microphotoluminescence. The growth conditions were optimized to obtain purely wurtzite radial quantum wells emitting in the telecom bands with a radiative lifetime in the 5-7 ns range at 14 K. Optical studies on single nanowires reveal that the polarization is mainly parallel to the growth direction. A 20-fold reduction of the photoluminescence intensity is observed between 14 and 300 K confirming the very good quality of the nanowires.

Modeling the natural UV irradiation and comparative UV measurements at Moussala BEO (BG)

Science.gov (United States)

Tyutyundzhiev, N.; Angelov, Ch; Lovchinov, K.; Nitchev, Hr; Petrov, M.; Arsov, T.

2018-03-01

Studies of and modeling the impact of natural UV irradiation on the human population are of significant importance for human activity and economics. The sharp increase of environmental problems – extraordinary temperature changes, solar irradiation abnormalities, icy rains – raises the question of developing novel means of assessing and predicting potential UV effects. In this paper, we discuss new UV irradiation modeling based on recent real-time measurements at Moussala Basic Environmental Observatory (BEO) on Moussala Peak (2925 m ASL) in Rila Mountain, Bulgaria, and highlight the development and initial validation of portable embedded devices for UV-A, UV-B monitoring using open-source software architecture, narrow bandpass UV sensors, and the popular Arduino controllers. Despite the high temporal resolution of the VIS and UV irradiation measurements, the results obtained reveal the need of new assumptions in order to minimize the discrepancy with available databases.

Diffusion Parameters of BeO by the Pulsed Neutron Method; Calcul des Parametres de Diffusion de BeO par la Methode des Neutrons Pulses; Opredelenie diffuzionnykh parametrov BeO s pomoshch'yu metoda impul'snykh nejtronov; Determinacion de los Parametros de Difusion en el BeO por el Metodo de los Neutrones Pulsados

Energy Technology Data Exchange (ETDEWEB)

Joshi, B. V.; Nargundkar, V. R.; Subbarao, K. [Atomic Energy Establishment Trombay, Bombay (India)

1965-08-15

The use of the pulsed neutron method for the precise determination of the diffusion parameters of moderators is described. The diffusion parameters of BeO have been obtained by this method. The neutron bursts were produced from a cascade accelerator by pulsing the ion source and using the Be (d, n) reaction. The detector was an enriched boron trifluoride proportional counter. It is shown that by a proper choice of the counter position arid length, and the source position, most of the space harmonics can be eliminated. Any constant background can be accounted for in the calculation of the decay constant. Very large bucklings were not used to avoid time harmonics. Any remaining harmonic content was rendered ineffective by the use of adequate time delay. The decay constant of the fundamental mode of the thermal neutron population was determined for several bucklings. Conditions to be satisfied for an accurate determination of the diffusion cooling constant C are discussed. The following values are obtained for BeO: {lambda}{sub 0} = absorption constant = 156.02 {+-} 4.37 s{sup -1} D = diffusion coefficient = (1.3334 {+-} 0.0128) x 10{sup 5} cm{sup 2}/s C = diffusion cooling constant = (-4.8758 {+-} 0.5846) x 10{sup 5} cm{sup 4}/s. The effect of neglecting the contribution of the B{sup 6} term on the determination of the diffusion parameters was estimated and is shown to be considerable. The reason for the longstanding discrepancy between the values of C obtained for the same moderator by different workers is attributed to this. (author) [French] Les auteurs decrivent l'emploi de la methode des neutrons puises pour la determination precise des parametres de diffusion des ralentisseurs. Ils ont calculi ceux de la glucine par cette methode. Des deuterons puises au moyen d'un accelerateur a cascade produisaient les bouffees de neutrons par la reaction Be (d, n). Le detecteur etait constitue par un compteur proportionnel au BF{sub 3} enrichi. En choisissant convenablement

Nonlinear elasticity in wurtzite GaN/AlN planar superlattices and quantum dots

International Nuclear Information System (INIS)

Lepkowski, S.P.; Majewski, J.A.; Jurczak, G.

2005-01-01

The elastic stiffness tensor for wurtzite GaN and AlN show a significant hydrostatic pressure dependence, which id the evidence of nonlinear elasticity of these compounds. We have examined how the pressure dependence of elastic constants for wurtzite nitrides influences elastic and piezoelectric properties of GaN/AlN planar superlattices and quantum dots. Particularly we show that built-in hydrostatic pressure, present in both quantum wells of the GaN/AlN superlattices and GaN/AlN quantum dots, increases significantly by 0.3-0.7 GPa when nonlinear elasticity is used. Consequently, the compressive volumetric strain in quantum wells and quantum dots decreases in comparison to the case of the linear elastic theory, However, the-component of the built-in electric field in the quantum wells and quantum dots increases considerably when nonlinear elasticity is taken into account. Both effects, i.e., a decrease in the compressive volumetric strain as well as an increase in the built-in electric field, decrease the band-to-band transition energies in the quantum wells and quantum dots. (author)

Electronic structure, defect formation energy, and photovoltaic properties of wurtzite-derived CuGaO2

Science.gov (United States)

Okumura, H.; Sato, K.; Kakeshita, T.

2018-04-01

Wurtzite-derived CuGaO2 (β-CuGaO2) is a recently synthesized oxide and expected as a candidate material for photovoltaic solar cells. In this paper, we propose computational material design concerning β-CuGaO2 based on the first-principles calculations. We perform hybrid calculations by using the VASP code. It is predicted that β-CuGaO2 has a direct bandgap (Eg = 1.56 eV), which is nearly optimal for high efficiency solar cells. The calculated formation energy of Cu vacancy (VCu) is very small and can be negative depending on the Fermi level. This result reasonably explains the observed p-type conduction in this material. As for the n-type doping, Cd doping could be suitable; however, VCu formation needs to be repressed in order to realize n-type β-CuGaO2. It is also shown that halogen impurities are not suitable for n-type β-CuGaO2 because of their large formation energy. Band alignment between β-CuGaO2 and ZnO is predicted to be type-II, leading to a suggestion of photovoltaic device based on the heterojunction.

Photoluminescence study of as-grown vertically standing wurtzite InP nanowire ensembles.

Science.gov (United States)

Iqbal, Azhar; Beech, Jason P; Anttu, Nicklas; Pistol, Mats-Erik; Samuelson, Lars; Borgström, Magnus T; Yartsev, Arkady

2013-03-22

We demonstrate a method that enables the study of photoluminescence of as-grown nanowires on a native substrate by non-destructively suppressing the contribution of substrate photoluminescence. This is achieved by using polarized photo-excitation and photoluminescence and by making an appropriate choice of incident angle of both excitation beam and photoluminescence collection direction. Using TE-polarized excitation at a wavelength of 488 nm at an incident angle of ∼70° we suppress the InP substrate photoluminescence relative to that of the InP nanowires by about 80 times. Consequently, the photoluminescence originating from the nanowires becomes comparable to and easily distinguishable from the substrate photoluminescence. The measured photoluminescence, which peaks at photon energies of ∼1.35 eV and ∼1.49 eV, corresponds to the InP substrate with zinc-blende crystal structure and to the InP nanowires with wurtzite crystal structure, respectively. The photoluminescence quantum yield of the nanowires was found to be ∼20 times lower than that of the InP substrate. The nanowires, grown vertically in a random ensemble, neither exhibit substantial emission polarization selectivity to the axis of the nanowires nor follow excitation polarization preferences observed previously for a single nanowire.

Mobility in n-doped wurtzite III-Nitrides

Directory of Open Access Journals (Sweden)

C.G. Rodrigues

2003-01-01

Full Text Available A study of the mobility of n-doped wurtzite III-Nitrides is reported. We have determined the nonequilibrium thermodynamic state of the III-Nitrides systems driven far away from equilibrium by a strong electric field in the steady state, which follows after a very fast transient. The dependence of the mobility (which depends on the nonequilibrium thermodynamic state of the sample on the electric field strength is derived, which decreases with the strength of electric field. We analyzed the contributions to the mobility arising out of the different channels of electron scattering, namely, the polar optic, deformation, piezoelectric, interactions with the phonons, and with impurities. The case of n-InN, n-GaN, and n-AlN have been analyzed: as expected the main contribution comes from the polar-optic interactions in these strongly polar semiconductors. The other interactions are in decreasing order, the deformation acoustic, the piezoelectric, and the one due to impurities.

On the martensite character of the transformation of the wurtzite modification of BN into a graphite-like one

International Nuclear Information System (INIS)

Kurdyumov, A.V.; Ostrovskaya, N.F.; Pilyankevich, A.N.

1977-01-01

A comparative analysis of regularities in the transformation of the wurtzite BNsub(w) and sphalerite BNsub(sp) modifications of boron nitride was carried out, which confirmed the assumption about the martensitic nature of the transformation of wurtzite BNsub(w) to graphite-like BNsub(g). New experimental data were considered, which served as a basis for a proposed atomic mechamism of lattice rearrangement in the course of the BNsub(w) → BNsub(g) martensitic transformation. The investigation was carried out on particles of the BNsub(w) powder obtained by impact compression, with an average size of monocrystal grains apptoximately 1. The BNsub(w) → BNsub(g) transformation was achieved by means of an electron beam. It is shown that electron irradiation causes grain cracking

Epitaxially grown zinc-blende structured Mn doped ZnO nanoshell on ZnS nanoparticles

International Nuclear Information System (INIS)

Limaye, Mukta V.; Singh, Shashi B.; Date, Sadgopal K.; Gholap, R.S.; Kulkarni, Sulabha K.

2009-01-01

Zinc oxide in the bulk as well as in the nanocrystalline form is thermodynamically stable in the wurtzite structure. However, zinc oxide in the zinc-blende structure is more useful than that in the wurtzite structure due to its superior electronic properties as well as possibility of efficient doping. Therefore, zinc oxide shell is grown epitaxially on zinc sulphide core nanoparticles having zinc-blende structure. It is shown that doping of manganese could be achieved in zinc oxide nanoshell with zinc-blende structure

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

International Nuclear Information System (INIS)

Szállás, A.; Szász, K.; Trinh, X. T.; Son, N. T.; Janzén, E.; Gali, A.

2014-01-01

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

Energy Technology Data Exchange (ETDEWEB)

Szállás, A., E-mail: szallas.attila@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Szász, K. [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Institute of Physics, Eötvös University, Pázmány Péter sétány 1/A, H-1117 Budapest (Hungary); Trinh, X. T.; Son, N. T.; Janzén, E. [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden); Gali, A., E-mail: gali.adam@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8, H-1111 Budapest (Hungary)

2014-09-21

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

International Nuclear Information System (INIS)

Guan Pengfei; Wang Chongyu; Yu Tao

2008-01-01

Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as h o , in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase). (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Composition Dependence of Surface Phonon Polariton Mode in Wurtzite InxGa1−xN (0 ≤ x ≤ 1) Ternary Alloy

International Nuclear Information System (INIS)

Ng, S. S.; Hassan, Z.; Hassan, H. Abu

2008-01-01

We present a theoretical study on the composition dependence of the surface phonon polariton (SPP) mode in wurtzite structure α-In x Ga 1-x N ternary alloy over the whole composition range. The SPP modes are obtained by the theoretical simulations by means of an anisotropy model. The results reveal that the SPP mode of α-In x Ga 1-x N semiconductors exhibits one-mode behaviour. From these data, composition dependence of the SPP mode with bowing parameter of −28.9 cm −1 is theoretically obtained

Band gaps of wurtzite Sc{sub x}Ga{sub 1−x}N alloys

Energy Technology Data Exchange (ETDEWEB)

Tsui, H. C. L.; Moram, M. A. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Goff, L. E. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Rhode, S. K. [Department of Materials Science and Metallurgy, University of Cambridge, Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Pereira, S. [CICECO and Dept. Physics, Universidade de Aveiro, 3810-193 Aveiro (Portugal); Beere, H. E.; Farrer, I.; Nicoll, C. A.; Ritchie, D. A. [Department of Physics, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE (United Kingdom)

2015-03-30

Optical transmittance measurements on epitaxial, phase-pure, wurtzite-structure Sc{sub x}Ga{sub 1−x}N films with 0 ≤ x ≤ 0.26 showed that their direct optical band gaps increased from 3.33 eV to 3.89 eV with increasing x, in agreement with theory. These films contained I{sub 1}- and I{sub 2}-type stacking faults. However, the direct optical band gaps decreased from 3.37 eV to 3.26 eV for Sc{sub x}Ga{sub 1−x}N films, which additionally contained nanoscale lamellar inclusions of the zinc-blende phase, as revealed by aberration-corrected scanning transmission electron microscopy. Therefore, we conclude that the apparent reduction in Sc{sub x}Ga{sub 1−x}N band gaps with increasing x is an artefact resulting from the presence of nanoscale zinc-blende inclusions.

Critical Temperature for the Conversion from Wurtzite to Zincblende of the Optical Emission of InAs Nanowires

KAUST Repository

Rota, Michele B.; Ameruddin, Amira S.; Wong-Leung, Jennifer; Belabbes, Abderrezak; Gao, Qiang; Miriametro, Antonio; Mura, Francesco; Tan, Hark Hoe; Polimeni, Antonio; Bechstedt, Friedhelm; Jagadish, Chennupati; Capizzi, Mario

2017-01-01

One hour annealing at 300 degrees C changes the optical emission characteristics of InAs nanowires (NWs) from the wurtzite (WZ) phase into that of zincblende (ZB). These results are accounted for by the conversion of a small fraction of the NW WZ

Characterization of individual stacking faults in a wurtzite GaAs nanowire by nanobeam X-ray diffraction.

Science.gov (United States)

Davtyan, Arman; Lehmann, Sebastian; Kriegner, Dominik; Zamani, Reza R; Dick, Kimberly A; Bahrami, Danial; Al-Hassan, Ali; Leake, Steven J; Pietsch, Ullrich; Holý, Václav

2017-09-01

Coherent X-ray diffraction was used to measure the type, quantity and the relative distances between stacking faults along the growth direction of two individual wurtzite GaAs nanowires grown by metalorganic vapour epitaxy. The presented approach is based on the general property of the Patterson function, which is the autocorrelation of the electron density as well as the Fourier transformation of the diffracted intensity distribution of an object. Partial Patterson functions were extracted from the diffracted intensity measured along the [000\\bar{1}] direction in the vicinity of the wurtzite 00\\bar{1}\\bar{5} Bragg peak. The maxima of the Patterson function encode both the distances between the fault planes and the type of the fault planes with the sensitivity of a single atomic bilayer. The positions of the fault planes are deduced from the positions and shapes of the maxima of the Patterson function and they are in excellent agreement with the positions found with transmission electron microscopy of the same nanowire.

Optical Properties of Strained Wurtzite Gallium Phosphide Nanowires

KAUST Repository

Greil, J.

2016-06-08

Wurtzite gallium phosphide (WZ GaP) has been predicted to exhibit a direct bandgap in the green spectral range. Optical transitions, however, are only weakly allowed by the symmetry of the bands. While efficient luminescence has been experimentally shown, the nature of the transitions is not yet clear. Here we apply tensile strain up to 6% and investigate the evolution of the photoluminescence (PL) spectrum of WZ GaP nanowires (NWs). The pressure and polarization dependence of the emission together with a theoretical analysis of strain effects is employed to establish the nature and symmetry of the transitions. We identify the emission lines to be related to localized states with significant admixture of Γ7c symmetry and not exclusively related to the Γ8c conduction band minimum (CBM). The results emphasize the importance of strongly bound state-related emission in the pseudodirect semiconductor WZ GaP and contribute significantly to the understanding of the optoelectronic properties of this novel material.

A versatile light-switchable nanorod memory: Wurtzite ZnO on perovskite SrTiO3

KAUST Repository

Kumar, Anup Bera

2013-04-25

Integrating materials with distinct lattice symmetries and dimensions is an effective design strategy toward realizing novel devices with unprecedented functionalities, but many challenges remain in synthesis and device design. Here, a heterojunction memory made of wurtzite ZnO nanorods grown on perovskite Nb-doped SrTiO3 (NSTO) is reported, the electronic properties of which can be drastically reconfigured by applying a voltage and light. Despite of the distinct lattice structures of ZnO and NSTO, a consistent nature of single crystallinity is achieved in the heterojunctions via the low-temperature solution-based hydrothermal growth. In addition to a high and persistent photoconductivity, the ZnO/NSTO heterojunction diode can be turned into a versatile light-switchable resistive switching memory with highly tunable ON and OFF states. The reversible modification of the effective interfacial energy barrier in the concurrent electronic and ionic processes most likely gives rise to the high susceptibility of the ZnO/NSTO heterojunction to external electric and optical stimuli. Furthermore, this facile synthesis route is promising to be generalized to other novel functional nanodevices integrating materials with diverse structures and properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystal orientation effects on wurtzite quantum well electromechanical fields

DEFF Research Database (Denmark)

Duggen, Lars; Willatzen, Morten

2010-01-01

in the literature for semiconductors, is inaccurate for ZnO/MgZnO heterostructures where shear-strain components play an important role. An interesting observation is that a growth direction apart from [1̅ 21̅ 0] exists for which the electric field in the quantum well region becomes zero. This is important for, e......A one-dimensional continuum model for calculating strain and electric field in wurtzite semiconductor heterostructures with arbitrary crystal orientation is presented and applied to GaN/AlGaN and ZnO/MgZnO heterostructure combinations. The model is self-consistent involving feedback couplings...... of spontaneous polarization, strain, and electric field. Significant differences between fully coupled and semicoupled models are found for the longitudinal and shear-strain components as a function of the crystal-growth direction. In particular, we find that the semicoupled model, typically used...

Chemical substitution of Cd ions by Hg in CdSe nanorods and nanodots: Spectroscopic and structural examination

International Nuclear Information System (INIS)

Prudnikau, Anatol; Artemyev, Mikhail; Molinari, Michael; Troyon, Michel; Sukhanova, Alyona; Nabiev, Igor; Baranov, Alexandr V.; Cherevkov, Sergey A.; Fedorov, Anatoly V.

2012-01-01

Highlights: ► We studied cadmium-by-mercury chemical substitution in CdSe nanocrystals. ► Zinc blende CdSe quantum dots can be easily converted to isostructural Cd x Hg 1−x Se. ► Wurtzite CdSe QDs require longer time to convert to a zinc blende Cd x Hg 1−x Se. ► Wurtzite CdSe nanorods transform to nanoheterogeneous luminescent Cd x Hg 1−x Se rods. - Abstract: The chemical substitution of cadmium by mercury in colloidal CdSe quantum dots (QDs) and nanorods has been examined by absorption, photoluminescence and Raman spectroscopy. The crystalline structure of original CdSe QDs used for Cd/Hg substitution (zinc blende versus wurtzite) shows a strong impact on the optical and structural properties of resultant Cd x Hg 1−x Se nanocrystals. Substitution of Cd by Hg in isostructural zinc blende CdSe QDs converts them to ternary Cd x Hg 1−x Se zinc blende nanocrystals with significant NIR emission. Whereas, the wurtzite CdSe QDs transformed first to ternary nanocrystals with almost no emission followed by slow structural reorganization to a NIR-emitting zinc blende Cd x Hg 1−x Se QDs. CdSe nanorods with intrinsic wurtzite structure show unexpectedly intense NIR emission even at early Cd/Hg substitution stage with PL active zinc blende Cd x Hg 1−x Se regions.

New crystal structures in hexagonal CuInS2 nanocrystals

Science.gov (United States)

Shen, Xiao; Hernández-Pagan, Emil A.; Zhou, Wu; Puzyrev, Yevgeniy S.; Idrobo, Juan C.; MacDonald, Janet E.; Pennycook, Stephen J.; Pantelides, Sokrates T.

2013-03-01

CuInS2 is one of the best candidate materials for solar energy harvesting. Its nanocrystals with a hexagonal lattice structure that is different from the bulk chalcopyrite phase have been synthesized by many groups. The structure of these CuInS2 nanocrystals has been previously identified as the wurtzite structure in which the copper and indium atoms randomly occupy the cation sites. Using first-principles total energy and electronic structure calculations based on density functional theory, UV-vis absorption spectroscopy, X-ray diffraction, and atomic resolution Z-contrast images obtained in an aberration-corrected scanning transmission electron microscope, we show that CuInS2 nanocrystals do not form random wurtzite structure. Instead, the CuInS2 nanocrystals consist of several wurtzite- related crystal structures with ordered cation sublattices, some of which are reported for the first time here. This work is supported by the NSF TN-SCORE (JEM), by NSF (WZ), by ORNL's Shared Research Equipment User Program (JCI) sponsored by DOE BES, by DOE BES Materials Sciences and Engineering Division (SJP, STP), and used resources of the National Energy Research Scientific Computing Center, supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231.

Electrical and physical characteristics for crystalline atomic layer deposited beryllium oxide thin film on Si and GaAs substrates

International Nuclear Information System (INIS)

Yum, J.H.; Akyol, T.; Lei, M.; Ferrer, D.A.; Hudnall, Todd W.; Downer, M.; Bielawski, C.W.; Bersuker, G.; Lee, J.C.; Banerjee, S.K.

2012-01-01

In a previous study, atomic layer deposited (ALD) BeO exhibited less interface defect density and hysteresis, as well as less frequency dispersion and leakage current density, at the same equivalent oxide thickness than Al 2 O 3 . Furthermore, its self-cleaning effect was better. In this study, the physical and electrical characteristics of ALD BeO grown on Si and GaAs substrates are further evaluated as a gate dielectric layer in III–V metal-oxide-semiconductor devices using transmission electron microscopy, selective area electron diffraction, second harmonic generation, and electrical analysis. An as-grown ALD BeO thin film was revealed as a layered single crystal structure, unlike the well-known ALD dielectrics that exhibit either poly-crystalline or amorphous structures. Low defect density in highly ordered ALD BeO film, less variability in electrical characteristics, and great stability under electrical stress were demonstrated. - Highlights: ► BeO is an excellent electrical insulator, but good thermal conductor. ► Highly crystalline film of BeO has been grown using atomic layer deposition. ► An ALD BeO precursor, which is not commercially available, has been synthesized. ► Physical and electrical characteristics have been investigated.

Pressure-Dependent Photoluminescence Study of Wurtzite InP Nanowires.

Science.gov (United States)

Chauvin, Nicolas; Mavel, Amaury; Patriarche, Gilles; Masenelli, Bruno; Gendry, Michel; Machon, Denis

2016-05-11

The elastic properties of InP nanowires are investigated by photoluminescence measurements under hydrostatic pressure at room temperature and experimentally deduced values of the linear pressure coefficients are obtained. The pressure-induced energy shift of the A and B transitions yields a linear pressure coefficient of αA = 88.2 ± 0.5 meV/GPa and αB = 89.3 ± 0.5 meV/GPa with a small sublinear term of βA = βB = -2.7 ± 0.2 meV/GPa(2). Effective hydrostatic deformation potentials of -6.12 ± 0.04 and -6.2 ± 0.04 eV are derived from the results for the A and B transitions, respectively. A decrease of the integrated intensity is observed above 0.5 GPa and is interpreted as a carrier transfer from the first to the second conduction band of the wurtzite InP.

Valence-band discontinuities of wurtzite GaN, AlN, and InN heterojunctions measured by x-ray photoemission spectroscopy

International Nuclear Information System (INIS)

Martin, G.; Botchkarev, A.; Rockett, A.; Morkoc, H.

1996-01-01

The valence-band discontinuities at various wurtzite GaN, AlN, and InN heterojunctions were measured by means of x-ray photoemission spectroscopy. A significant forward endash backward asymmetry was observed in the InN/GaN endash GaN/InN and InN/AlN endash AlN/InN heterojunctions. The asymmetry was understood as a piezoelectric strain effect. We report the valence band discontinuities for InN/GaN=1.05±0.25 eV, GaN/AlN=0.70±0.24 eV, and InN/AlN=1.81±0.20 eV, all in the standard type I lineup. These values obey transitivity to within the experimental accuracy. Tables of photoemission core level binding energies are reported for wurtzite GaN, AlN, and InN. copyright 1996 American Institute of Physics

Low temperature synthesis, photoluminescence, magnetic properties of the transition metal doped wurtzite ZnS nanowires

International Nuclear Information System (INIS)

Cao, Jian; Han, Donglai; Wang, Bingji; Fan, Lin; Fu, Hao; Wei, Maobin; Feng, Bo; Liu, Xiaoyan; Yang, Jinghai

2013-01-01

In this paper, we synthesized the transition metal ions (Mn, Cu, Fe) doped and co-doped ZnS nanowires (NWs) by a one-step hydrothermal method. The results showed that the solid solubility of the Fe 2+ ions in the ZnS NWs was about two times larger than that of the Mn 2+ or Cu 2+ ions in the ZnS NWs. There was no phase transformation from hexagonal to cubic even in a large quantity transition metal ions introduced for all the samples. The Mn 2+ /Cu 2+ /Fe 2+ related emission peaks can be observed in the Mn 2+ ,Cu 2+ and Fe 2+ doped ZnS NWs. The ferromagnetic properties of the co-doped samples were investigated at room temperature. - graphical abstract: The stable wurtzite ZnS:TM 2+ (TM=Mn, Cu, Fe) nanowires with room temperature ferromagnetism properties were obtained. The different elongation of unit cell caused by the different doped ions was observed. Highlights: ► The transition metal ions doped wurtzite ZnS nanowires were synthesized at 180 °C. ► There was no phase transformation from hexagonal to cubic even in a large quantity introduced for all the samples. ► The room temperature ferromagnetism properties of the co-doped nanowires were investigated

MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

Science.gov (United States)

Bauschlicher, C. W., Jr.; Yarkony, D. R.

1980-01-01

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

Crystal Structures of GaN Nanodots by Nitrogen Plasma Treatment on Ga Metal Droplets

Directory of Open Access Journals (Sweden)

Yang-Zhe Su

2018-06-01

Full Text Available Gallium nitride (GaN is one of important functional materials for optoelectronics and electronics. GaN exists both in equilibrium wurtzite and metastable zinc-blende structural phases. The zinc-blende GaN has superior electronic and optical properties over wurtzite one. In this report, GaN nanodots can be fabricated by Ga metal droplets in ultra-high vacuum and then nitridation by nitrogen plasma. The size, shape, density, and crystal structure of GaN nanodots can be characterized by transmission electron microscopy. The growth parameters, such as pre-nitridation treatment on Si surface, substrate temperature, and plasma nitridation time, affect the crystal structure of GaN nanodots. Higher thermal energy could provide the driving force for the phase transformation of GaN nanodots from zinc-blende to wurtzite structures. Metastable zinc-blende GaN nanodots can be synthesized by the surface modification of Si (111 by nitrogen plasma, i.e., the pre-nitridation treatment is done at a lower growth temperature. This is because the pre-nitridation process can provide a nitrogen-terminal surface for the following Ga droplet formation and a nitrogen-rich condition for the formation of GaN nanodots during droplet epitaxy. The pre-nitridation of Si substrates, the formation of a thin SiNx layer, could inhibit the phase transformation of GaN nanodots from zinc-blende to wurtzite phases. The pre-nitridation treatment also affects the dot size, density, and surface roughness of samples.

Piezoelectric Field Enhanced Second-Order Nonlinear Optical Susceptibilities in Wurtzite GaN/AlGaN Quantum Wells

Science.gov (United States)

Liu, Ansheng; Chuang, S.-L.; Ning, C. Z.; Woo, Alex (Technical Monitor)

1999-01-01

Second-order nonlinear optical processes including second-harmonic generation, optical rectification, and difference-frequency generation associated with intersubband transitions in wurtzite GaN/AlGaN quantum well (QW) are investigated theoretically. Taking into account the strain-induced piezoelectric (PZ) effects, we solve the electronic structure of the QW from coupled effective-mass Schrodinger equation and Poisson equation including the exchange-correlation effect under the local-density approximation. We show that the large PZ field in the QW breaks the symmetry of the confinement potential profile and leads to large second-order susceptibilities. We also show that the interband optical pump-induced electron-hole plasma results in an enhancement in the maximum value of the nonlinear coefficients and a redshift of the peak position in the nonlinear optical spectrum. By use of the difference-frequency generation, THz radiation can be generated from a GaN/Al(0.75)Ga(0.25)N with a pump laser of 1.55 micron.

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Energy Technology Data Exchange (ETDEWEB)

Faraji, Somayeh [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Nanotechnology Research Center, Shahrekord University, Shahrekord (Iran, Islamic Republic of)

2010-07-19

In this work we study the structural stability and electronic properties of the Beryllium sulfide nanowires (NWs) in zinc-blende (ZB) and wurtzite (WZ) phases (with triangle and hexagonal cross sections), using first principle calculations within the plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, the ZB-NWs with diameters less than 133.3 A are found to be less favorable over the WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB- and WZ-NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of the NWs. Finally, we obtain atom projected density of states (PDOSs) by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

International Nuclear Information System (INIS)

Faraji, Somayeh; Mokhtari, Ali

2010-01-01

In this work we study the structural stability and electronic properties of the Beryllium sulfide nanowires (NWs) in zinc-blende (ZB) and wurtzite (WZ) phases (with triangle and hexagonal cross sections), using first principle calculations within the plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, the ZB-NWs with diameters less than 133.3 A are found to be less favorable over the WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB- and WZ-NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of the NWs. Finally, we obtain atom projected density of states (PDOSs) by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

First principles total energy calculations of the structural and electronic properties of ScxGa1-xN

International Nuclear Information System (INIS)

Moreno-Armenta, Maria Guadalupe; Mancera, Luis; Takeuchi, Noboru

2003-01-01

Using first principles total energy calculations within the the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural and electronic properties of Sc x Ga 1-x N, with Sc concentrations varying from 0% up to 100%. In particular we have studied the relative stability of several configurations of Sc x Ga 1-x N in wurtzite-like structures (the ground state configuration of GaN), or in rocksalt-like structures (the ground state configuration of ScN). It is found that for Sc concentrations less than ∼65%, the favored structure is a wurtzite-like one, while for Sc concentrations greater than ∼65%, the favored structure is a NaCl-like structure. It is also found that for the wurtzite-like crystals, the fundamental gap is large and direct. For the rocksalt crystals the fundamental gap is small and indirect, but with an additional larger direct gap. In agreement with the experiments of Little and Kordesch [Appl. Phys. Lett. 78, 2891 (2001)] we found a decrease of the band gap with the increase of the Sc concentration. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Dynamical properties and their strain-dependence of ZnSe(ZnSe:N: Zinc-blende and wurtzite

Directory of Open Access Journals (Sweden)

Dandan Wang

2014-06-01

Full Text Available The lattice dynamical properties of ZnSe and ZnSe with substitutional N incorporation(ZnSe:N are investigated in both the zinc-blend(ZB and wurtzite(WZ structures using first-principles calculations. The optical phonon modes of ZB-ZnSe at the Γ-point locate at 250 cm−1 for LO and 213 cm−1 for TO. The characteristic E2 phonon modes at about 50 cm−1 and the E1 and another E2 phonon modes around 200 cm−1 of WZ-ZnSe are suggested to be the fingerprint for distinguishing the two polytypes of ZnSe. For substitutional N incorporated ZnSe, the N incorporation introduces three new high energy modes above 500 cm−1, and the splitting of them is much larger in the WZ phase than that in ZB phase. The strain dependence of phonon frequency which could be useful for corresponding spectroscopic strain characterization are also studied. The simple linear dependence is determined for ZB-ZnSe, while the situation for WZ-ZnSe looks more complicated.

Growth and structural investigations of epitaxial hexagonal YMnO3 thin films deposited on wurtzite GaN(001) substrates

International Nuclear Information System (INIS)

Balasubramanian, K.R.; Chang, Kai-Chieh; Mohammad, Feroz A.; Porter, Lisa M.; Salvador, Paul A.; DiMaio, Jeffrey; Davis, Robert F.

2006-01-01

Epitaxial hexagonal YMnO 3 (h-YMnO 3 ) films having sharp (00l) X-ray diffraction peaks were grown above 700 deg. C in 5 mTorr O 2 via pulsed laser deposition both on as-received wurtzite GaN/AlN/6H-SiC(001) (w-GaN) substrates as well as on w-GaN surfaces that were etched in 50% HF solution. High-resolution transmission electron microscopy revealed an interfacial layer between film and the unetched substrate; this layer was absent in those samples wherein an etched substrate was used. However, the substrate treatment did not affect the epitaxial arrangement between the h-YMnO 3 film and w-GaN substrate. The epitaxial relationships of the h-YMnO 3 films with the w-GaN(001) substrate was determined via X-ray diffraction to be (001) YMnO 3 -parallel (001) GaN : [11-bar0] YMnO 3 -parallel [110] GaN ; in other words, the basal planes of the film and the substrate are aligned parallel to one another, as are the most densely packed directions in planes of the film and the substrate. Interestingly, this arrangement has a larger lattice mismatch than if the principal axes of the unit cells were aligned

Minor component ordering in wurtzite Ga1-xInxN and Ga1-xAlxN

International Nuclear Information System (INIS)

Laaksonen, K.; Ganchenkova, M.G.; Nieminen, R.M.

2006-01-01

The electronic and thermodynamic properties of materials are defined largely by their internal structure, in particular, composition uniformity. In this work the homogeneity of the minor component distribution in ternary Ga(In/Al)N alloys in the wurtzite polytype is studied. For this aim, the stability of different configurations of small clusters of the second component atoms is examined using Daft-based code Vas. The hydrostatic strain, induced in the matrix by the component atomic size mismatch, as well as external hydrostatic strain are taken under consideration. Clustering of In atoms along the [0001] direction is shown to be energetically favourable, whereas in the (0001) plane they repel each other. In contrast, Al atoms in GaN do not interact, irrespective of strain conditions. According to these results In in GaN should form [0001] aligned pairs or chains and, at higher In concentrations, zigzag chains in the c-direction, while Al forms a random alloy with the matrix material. The effect of the minor component (In/Al) ordering pattern on the band gap of the ternary Ga(In/Al)N alloy is also discussed

Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potential

KAUST Repository

Ul Haq, Bakhtiar

2014-09-01

Wurtzite GaInN alloys with flexible energy gaps are pronounced for their potential applications in optoelectronics and solar cell technology. Recently the unwanted built-in fields caused by spontaneous polarization and piezoelectric effects in wurtzite (WZ) GaInN, has turned the focus towards zinc-blende (ZB) GaInN alloys. To comprehend merits and demerits of GaInN alloys in WZ and ZB structures, we performed a comparative study of the structural, electronic and optical properties of Ga1-xInxN alloys with different In concentration using first-principles methodology with density function theory with generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential. Investigations pertaining to total energy of GaInN for the both phases, demonstrate a marginal difference, reflecting nearly equivalent stability of the ZB-GaInN to WZ-GaInN. The larger ionic radii of indium (In), result in larger values of lattice parameters of Ga1-xInxN with higher In concentration. For In deficient Ga1-xInxN, at first, the formation enthalpies increase rapidly as the In content approaches to 45% in WZ and 47% in ZB, and then decreases with the further increase in In concentration. ZB-Ga1-xInxN alloys exhibit comparatively narrower energy gaps than WZ, and get smaller with increase in In contents. The smaller values of effective masses of free carriers, in WZ phase, than ZB phase, reflect higher carrier mobility and electrical conductivity of WZ-Ga1-xInxN. Moreover wide energy gap of WZ-Ga1-xInxN results in large values of the absorption coefficients comparatively and smaller static refractive indices compared to ZB-Ga1-xInxN. Comparable electronic and optical characteristics of the ZB-Ga1-xInxN to WZ-Ga1-xInxN endorses it a material of choice for optoelectronics and solar cell applications besides the WZ-Ga1-xInxN. © 2014 Elsevier Ltd.

Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke-Johnson potential

KAUST Repository

Ul Haq, Bakhtiar; Ahmed, Rashid; Shaari, Amiruddin; El Haj Hassan, Fouad; Kanoun, Mohammed; Goumri-Said, Souraya

2014-01-01

Wurtzite GaInN alloys with flexible energy gaps are pronounced for their potential applications in optoelectronics and solar cell technology. Recently the unwanted built-in fields caused by spontaneous polarization and piezoelectric effects in wurtzite (WZ) GaInN, has turned the focus towards zinc-blende (ZB) GaInN alloys. To comprehend merits and demerits of GaInN alloys in WZ and ZB structures, we performed a comparative study of the structural, electronic and optical properties of Ga1-xInxN alloys with different In concentration using first-principles methodology with density function theory with generalized gradient approximations (GGA) and modified Becke-Johnson (mBJ) potential. Investigations pertaining to total energy of GaInN for the both phases, demonstrate a marginal difference, reflecting nearly equivalent stability of the ZB-GaInN to WZ-GaInN. The larger ionic radii of indium (In), result in larger values of lattice parameters of Ga1-xInxN with higher In concentration. For In deficient Ga1-xInxN, at first, the formation enthalpies increase rapidly as the In content approaches to 45% in WZ and 47% in ZB, and then decreases with the further increase in In concentration. ZB-Ga1-xInxN alloys exhibit comparatively narrower energy gaps than WZ, and get smaller with increase in In contents. The smaller values of effective masses of free carriers, in WZ phase, than ZB phase, reflect higher carrier mobility and electrical conductivity of WZ-Ga1-xInxN. Moreover wide energy gap of WZ-Ga1-xInxN results in large values of the absorption coefficients comparatively and smaller static refractive indices compared to ZB-Ga1-xInxN. Comparable electronic and optical characteristics of the ZB-Ga1-xInxN to WZ-Ga1-xInxN endorses it a material of choice for optoelectronics and solar cell applications besides the WZ-Ga1-xInxN. © 2014 Elsevier Ltd.

First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yong [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Xie, Zhong-Xiang, E-mail: xiezxhu@163.com [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Yu, Xia; Wang, Hai-Bin; Deng, Yuan-Xiang [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Ning, Feng, E-mail: fning@gxtc.edu.cn [College of Physics and Electronic Engineering, Guangxi Teachers Education University, Nanning 530001 (China)

2016-08-06

Using first-principle calculations with density functional theory, we investigated the modification of electronic properties in zinc-blende (ZB) and wurtzite (WZ) InSb nanowires (NWs) grown along the [111] and [0001] directions for different size, different surface coverage and different mechanical strain. The results show that before the surface passivation, ZBNWs and WZNWs exhibit the metallic character and the semiconductor character, respectively. WZNWs show a crossover from a direct to an indirect as diameter decreases. After the surface passivation, both ZBNWs and WZNWs are found to be direct-gap character. The electronic band structure shows a significant response to changes in surface passivation with pseudo hydrogen and halogen. The band structure with mechanical strain is strongly dependent on the crystal orientation and the NW diameter. In ZBNWs, compressive strain induces the indirect band gap character, whereas tensile strain can not form it. WZNWs have various strain dependence in that both compressive and tensile strain make InSb show a direct band gap character. A brief analysis of these results is given. - Highlights: • InSb nanowires with different surfaces can show the different band structures. • Band gap magnitude of InSb nanowires depends on the suppression of surface states. • Different types of mechanical strains show the different effect on the band structure of the InSb nanowires.

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

Science.gov (United States)

Zhou, S.; Solana, J. R.

2018-03-01

Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

First-principle-based full-dispersion Monte Carlo simulation of the anisotropic phonon transport in the wurtzite GaN thin film

Energy Technology Data Exchange (ETDEWEB)

Wu, Ruikang; Hu, Run, E-mail: hurun@hust.edu.cn, E-mail: luoxb@hust.edu.cn; Luo, Xiaobing, E-mail: hurun@hust.edu.cn, E-mail: luoxb@hust.edu.cn [State Key Laboratory of Coal Combustion and Thermal Packaging Laboratory, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China)

2016-04-14

In this study, we developed a first-principle-based full-dispersion Monte Carlo simulation method to study the anisotropic phonon transport in wurtzite GaN thin film. The input data of thermal properties in MC simulations were calculated based on the first-principle method. The anisotropy of thermal conductivity in bulk wurtzite GaN is found to be strengthened by isotopic scatterings and reduced temperature, and the anisotropy reaches 40.08% for natural bulk GaN at 100 K. With the GaN thin film thickness decreasing, the anisotropy of the out-of-plane thermal conductivity is heavily reduced due to both the ballistic transport and the less importance of the low-frequency phonons with anisotropic group velocities. On the contrary, it is observed that the in-plane thermal conductivity anisotropy of the GaN thin film is strengthened by reducing the film thickness. And the anisotropy reaches 35.63% when the natural GaN thin film thickness reduces to 50 nm at 300 K with the degree of specularity being zero. The anisotropy is also improved by increasing the surface roughness of the GaN thin film.

Nanoparticles of ZnO doped with Mn: structural and morphological characteristics

Energy Technology Data Exchange (ETDEWEB)

Bonifacio, Maria Aparecida Ribeiro; Lira, Helio de Lucena; Gama, Lucianna, E-mail: m_aparecidaribeiro@yahoo.com.br [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Departamento de Engenharia de Materiais; Neiva, Laedna Souto [Universidade Federal do Cariri (UFCA), Juazeiro do Norte, CE (Brazil). Unidade Academica de Materiais; Kiminami, Ruth H. G. A. [Universidade Federal de Sao Carlos (USCar), SP (Brazil). Departamento de Engenharia de Materiais

2017-07-15

In this study, the effects of dopant concentrations on the structural and morphological characteristics of Zn{sub 1-x}Mn{sub x} O powders (x= 0.025, 0.05, 0.075, and 0.1 mole) synthesized by the Pechini method has been investigated. The powder was characterized by X-ray diffraction (XRD), Brunauer-Emmet-Teller (BET) specific surface, energy dispersive X-ray (EDX), scanning electron microscopy (SEM) and Spectroscopy with Fourier transform (FTIR). An XRD analysis of the powder showed the formation of ZnO phase with a typical single phase wurtzite structure. The EDX analysis revealed Mn incorporated in the ZnO structure. The particle size calculated by BET ranged from 24 to 63 nm, confirming the nanometric size of the powder particles. The SEM analysis revealed irregular shaped particle agglomerates and the presence of nanosheets. From FTIR it was confirmed the wurtzite structure in ZnO and ZnO nanoparticles doped with Mn. (author)

Molecular dynamics simulation of ZnO wurtzite phase under high and low pressures and temperatures

Science.gov (United States)

Chergui, Y.; Aouaroun, T.; Hadley, M. J.; Belkada, R.; Chemam, R.; Mekki, D. E.

2017-11-01

Isothermal and isobaric ensembles behaviours of ZnO wurtzite phase have been investigated, by parallel molecular dynamics method and using Buckingham potential, which contains long-range Coulomb, repulsive exponential, and attractive dispersion terms. To conduct our calculations, we have used dl_poly 4 software, under which the method is implemented. We have examined the influence of the temperature and pressure on molar volume in the ranges of 300-3000 K and 0-200 GPa. Isothermal-isobaric relationships, fluctuations, standard error, equilibrium time, molar volume and its variation versus time are predicted and analyzed. Our results are close to available experimental data and theoretical results.

Adsorption configuration of magnesium on wurtzite gallium nitride surface using first-principles calculations

International Nuclear Information System (INIS)

Yan Han; Gan Zhiyin; Song Xiaohui; Chen Zhaohui; Xu Jingping; Liu Sheng

2009-01-01

First-principles calculations of magnesium adsorption at the Ga-terminated and N-terminated {0 0 0 1} basal plane wurtzite gallium nitride surfaces have been carried out to explain the atomic-scale insight into the initial adsorption processes of magnesium doping in gallium nitride. The results reveal that magnesium adsorption on N-terminated surfaces is preferred than that on Ga-terminated surfaces. Furthermore, the surface diffusivity of magnesium atom on the N-terminated surface is much lower than that on the Ga-terminated surface, which is due to both the larger average adsorption energies and the lower adsorption distance on N-terminated surface than that on Ga-terminated surface. The results indicate that the p-type doping on the Ga-terminated surface will be better distributed than that on the N-terminated surface.

Phase discrimination in CdSe structures by means of Raman scattering

International Nuclear Information System (INIS)

Cusco, R.; Artus, L.; Consonni, V.; Bellet-Amalric, E.; Andre, R.

2017-01-01

Raman spectra of epitaxial layers of CdSe grown by molecular beam epitaxy have been measured for the cubic (zincblende) and hexagonal (wurtzite) phases. The Raman spectra are examined in the light of density functional calculations for these two highly similar structures. Characteristic Raman frequencies and spectral features associated with the different symmetry are discussed and reliable criteria for phase discrimination based on Raman spectroscopy are proposed. Although LO frequencies are virtually identical in both structures and may be affected by size effects, the observation of a low energy E 2 mode at 33 cm -1 unambiguously identifies the wurtzite structure and can be used as a specific fingerprint to distinguish between these two phases in CdSe-based nanostructures. The slightly lower LO frequency measured in the zincblende epitaxial layer is ascribed to residual tensile strain. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Phase discrimination in CdSe structures by means of Raman scattering

Energy Technology Data Exchange (ETDEWEB)

Cusco, R.; Artus, L. [Institut Jaume Almera (ICTJA-CSIC), Consejo Superior de Investigaciones Cientificas, Lluis Sole i Sabaris s.n., 08028 Barcelona (Spain); Consonni, V. [Universite Grenoble Alpes and CNRS, LMGP, 38016 Grenoble (France); Bellet-Amalric, E. [Universite Grenoble Alpes and CEA, INAC-PHEILQS, Nanophysique et Semiconducteurs Group, 38000 Grenoble (France); Andre, R. [Universite Grenoble Alpes and CNRS, Institut Neel, Nanophysique et Semiconducteurs Group, 38000 Grenoble (France)

2017-05-15

Raman spectra of epitaxial layers of CdSe grown by molecular beam epitaxy have been measured for the cubic (zincblende) and hexagonal (wurtzite) phases. The Raman spectra are examined in the light of density functional calculations for these two highly similar structures. Characteristic Raman frequencies and spectral features associated with the different symmetry are discussed and reliable criteria for phase discrimination based on Raman spectroscopy are proposed. Although LO frequencies are virtually identical in both structures and may be affected by size effects, the observation of a low energy E{sub 2} mode at 33 cm{sup -1} unambiguously identifies the wurtzite structure and can be used as a specific fingerprint to distinguish between these two phases in CdSe-based nanostructures. The slightly lower LO frequency measured in the zincblende epitaxial layer is ascribed to residual tensile strain. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Determination of the spin orbit coupling and crystal field splitting in wurtzite InP by polarization resolved photoluminescence

Science.gov (United States)

Chauvin, Nicolas; Mavel, Amaury; Jaffal, Ali; Patriarche, Gilles; Gendry, Michel

2018-02-01

Excitation photoluminescence spectroscopy is usually used to extract the crystal field splitting (ΔCR) and spin orbit coupling (ΔSO) parameters of wurtzite (Wz) InP nanowires (NWs). However, the equations expressing the valence band splitting are symmetric with respect to these two parameters, and a choice ΔCR > ΔSO or ΔCR InP NWs grown on silicon. The experimental results combined with a theoretical model and finite difference time domain calculations allow us to conclude that ΔCR > ΔSO in Wz InP.

Transport and mobility properties of wurtzite InN and GaN

International Nuclear Information System (INIS)

Yarar, Zeki

2007-01-01

The results of an ensemble Monte Carlo model of the electron transport in wurtzite gallium nitride (GaN) and indium nitride (InN) are presented. There is a controversy over the material parameters of InN, therefore the recently reported and the traditionally accepted parameter values for InN are used in simulations and the results are compared. The steady-state and transient electron transport characteristics are analyzed and the valley populations of electrons are determined as a function of electric field. The low-field mobility of electrons is also obtained as a function of temperature and over a wide range of carrier concentrations. It is seen that with the recently published material parameters the peak velocity of carriers in InN increases significantly, while the field at which it is attained decreases. The calculated maximum low field mobility at 300 K in InN with the recent material parameters is about 10000 cm 2 /V s for low carrier concentrations. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Polarized infrared reflectance studies for wurtzite InN epilayers on Si(111) grown by molecular beam expitaxy

International Nuclear Information System (INIS)

Ooi, P.K.; Lee, S.C.; Ng, S.S.; Hassan, Z.; Abu Hassan, H.; Chen, W.L.

2011-01-01

Room temperature polarized infrared reflectance technique is employed to study the optical properties of wurtzite InN epilayers on Si(111) grown by molecular beam expitaxy. The reflection spectra are compared to the calculated spectra generated based on the anisotropic dielectric function model. Good agreement between the measured and calculated spectra is obtained. From the fit of the experimental curve, the reststrahlen parameters at the center of Brillouin zone, the carrier concentration and mobility as well as the epilayers thicknesses are determined. The values of the carrier concentration and mobility are in good agreement with the results obtained from the Hall effects measurements.

Structural and electronic properties of ScxAl1−xN: First principles study

International Nuclear Information System (INIS)

Berkok, Houria; Tebboune, Abdelghani; Saim, Asmaa; Belbachir, Ahmed H

2013-01-01

The structural and electronic properties of Sc x Al 1−x N ternary semiconductor alloys are investigated in the rocksalt, zinc blend and wurtzite structures using the full potential linear muffin tin orbitals (FP-LMTO) method. The local density approximation (LDA) was used for the exchange and correlation energy density functional. In particular, the lattice constant, bulk modulus and band gap energies of ScN and AlN compounds and their ternary alloys Sc x Al 1−x N are calculated in rocksalt, zinc blend and wurtzite structures and discussed. A linear relationship has obtained for equilibrium lattice constants versus Sc concentration for rocksalt and zinc blend structures. The band gap is decreased with the increasing of Sc concentration in the rocksalt phase. For ZB-Sc x Al 1−x N, the band gap is the largest one at x=0.25 and changes from indirect to direct when x is more than 0.25

Electronic Structure of Cdse Nanowires Terminated With Gold ...

African Journals Online (AJOL)

Cadmium selenide nanowires in the wurtzite bulk phase, connected to gold electrodes are studied using local density approximation. The short wire is fully metalized by metal-induced gap states. For longer wires, a gap similar to that in bare cadmium selenide nanowires is observed near the center while sub-gap structure ...

Valence band offset of wurtzite InN/SrTiO3 heterojunction measured by x-ray photoelectron spectroscopy

Directory of Open Access Journals (Sweden)

Li Zhiwei

2011-01-01

Full Text Available Abstract The valence band offset (VBO of wurtzite indium nitride/strontium titanate (InN/SrTiO3 heterojunction has been directly measured by x-ray photoelectron spectroscopy. The VBO is determined to be 1.26 ± 0.23 eV and the conduction band offset is deduced to be 1.30 ± 0.23 eV, indicating the heterojunction has a type-I band alignment. The accurate determination of the valence and conduction band offsets paves a way to the applications of integrating InN with the functional oxide SrTiO3.

Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

Science.gov (United States)

Fedorov, A. S.; Visotin, M. A.; Kholtobina, A. S.; Kuzubov, A. A.; Mikhaleva, N. S.; Hsu, Hua Shu

2017-10-01

Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 μB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large ( 1.5-1.8 μB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (10 1 ̅ 0) and (0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies

EPE analysis of sub-N10 BEoL flow with and without fully self-aligned via using Coventor SEMulator3D

Science.gov (United States)

Franke, Joern-Holger; Gallagher, Matt; Murdoch, Gayle; Halder, Sandip; Juncker, Aurelie; Clark, William

2017-03-01

During the last few decades, the semiconductor industry has been able to scale device performance up while driving costs down. What started off as simple geometrical scaling, driven mostly by advances in lithography, has recently been accompanied by advances in processing techniques and in device architectures. The trend to combine efforts using process technology and lithography is expected to intensify, as further scaling becomes ever more difficult. One promising component of future nodes are "scaling boosters", i.e. processing techniques that enable further scaling. An indispensable component in developing these ever more complex processing techniques is semiconductor process modeling software. Visualization of complex 3D structures in SEMulator3D, along with budget analysis on film thicknesses, CD and etch budgets, allow process integrators to compare flows before any physical wafers are run. Hundreds of "virtual" wafers allow comparison of different processing approaches, along with EUV or DUV patterning options for defined layers and different overlay schemes. This "virtual fabrication" technology produces massively parallel process variation studies that would be highly time-consuming or expensive in experiment. Here, we focus on one particular scaling booster, the fully self-aligned via (FSAV). We compare metal-via-metal (mevia-me) chains with self-aligned and fully-self-aligned via's using a calibrated model for imec's N7 BEoL flow. To model overall variability, 3D Monte Carlo modeling of as many variability sources as possible is critical. We use Coventor SEMulator3D to extract minimum me-me distances and contact areas and show how fully self-aligned vias allow a better me-via distance control and tighter via-me contact area variability compared with the standard self-aligned via (SAV) approach.

Temperature-dependence on the structural, optical, andparamagnetic properties of ZnO nanostructures

CSIR Research Space (South Africa)

Mhlongo, GH

2014-02-01

Full Text Available of the phonon peak at 580 cm(sup-1) was gradually enhanced with the increase of annealing temperature. X-ray diffraction and X-ray photoelectron spectroscopy (XPS) measurements showed that all ZnO samples possess a typical wurtzite structure with high...

Thermodynamic properties of beryllium hydroxide; Proprietes thermodynamiques de l'hydroxyde de beryllium. Etude du systeme BeO - H{sub 2}O - BE(OH){sub 2}

Energy Technology Data Exchange (ETDEWEB)

Baur, A; Lecocq, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1964-07-01

The study of the hydro-thermal decomposition of beryllium hydroxide has made it possible to determine the free energy of formation and the entropy. The results obtained are in good agreement with the theoretical values calculated from the solubility product of this substance. They give furthermore the possibility of acquiring a better understanding of the BeO-H{sub 2}O-Be (OH){sub 2} system between 20 and 1500 C. (authors) [French] L'etude de la decomposition hydrothermale de l'hydroxyde de beryllium a permis de determiner l'energie libre de formation et l'entropie. Les resultats obtenus sont en bon accord avec les valeurs theoriques calculees a partir du produit de solubilite de ce corps. Ils donnent en outre la possibilite d'acceder a une meilleure comprehension du systeme BeO - H{sub 2}O - Be(OH){sub 2}, entre 20 C et 1500 C. (auteurs)

Compton profiles and band structure calculations of CdS and CdTe

International Nuclear Information System (INIS)

Heda, N.L.; Mathur, S.; Ahuja, B.L.; Sharma, B.K.

2007-01-01

In this paper we present the isotropic Compton profiles of zinc-blende CdS and CdTe measured at an intermediate resolution of 0.39 a.u. using our 20 Ci 137 Cs Compton spectrometer. The electronic band structure calculations for both the zinc-blende structure compounds and also wurtzite CdS have been undertaken using various schemes of ab-initio linear combination of atomic orbitals calculations implemented in CRYSTAL03 code. The band structure and Mulliken's populations are reported using density functional scheme. In case of wurtzite CdS, our theoretical anisotropies in directional Compton profiles are compared with available experimental data. In case of both the zinc-blende compounds, the isotropic experimental profiles are found to be in better agreement with the present Hartree-Fock calculations. A study of the equal-valence-electron-density experimental profiles of zinc-blende CdS and CdTe shows that the CdS is more ionic than CdTe. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic properties of wurtzite-phase InP nanowires determined by optical and magneto-optical spectroscopy

Science.gov (United States)

De Luca, Marta; Polimeni, Antonio

2017-12-01

Thanks to their peculiar shape and dimensions, semiconductor nanowires (NWs) are emerging as building components of novel devices. The presence of wurtzite (WZ) phase in the lattice structure of non-nitride III-V NWs is one of the most surprising findings in these nanostructures: this phase, indeed, cannot be found in the same materials in the bulk form, where the zincblende (ZB) structure is ubiquitous, and therefore the WZ properties are poorly known. This review focuses on WZ InP NWs, because growth techniques have reached a high degree of control on the structural properties of this material, and optical studies performed on high-quality samples have allowed determining the most useful electronic properties, which are reviewed here. After an introduction summarizing the reasons for the interest in WZ InP nanowires (Sec. I), we give an overview on growth process and structural and optical properties of WZ InP NWs (Sec. II). In Sec. III, a complete picture of the energy and symmetry of the lowest-energy conduction and valence bands, as assessed by polarization-resolved photoluminescence (PL) and photoluminescence-excitation (PLE) studies is drawn and compared to all the available theoretical information. The elastic properties of WZ InP (determined by PL under hydrostatic pressure) and the radiative recombination dynamics of spatially direct and indirect (namely, occurring across the WZ/ZB interfaces) transitions are also discussed. Section IV, focuses on the magneto-optical studies of WZ InP NWs. The diagram of the energy levels of excitons in WZ materials—with and without magnetic field—is first provided. Then, all theoretical and experimental information available about the changes in the transport properties (i.e., carrier effective mass) caused by the ZB→WZ phase variation are reviewed. Different NW/magnetic field geometrical configurations, sensitive to polarization selection rules, highlight anisotropies in the diamagnetic shifts, Zeeman splitting

Band Structure and Quantum Confined Stark Effect in InN/GaN superlattices

DEFF Research Database (Denmark)

Gorczyca, I.; Suski, T.; Christensen, Niels Egede

2012-01-01

InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite InN/G...... wells and barriers one may tune band gaps over a wide spectral range, which provides flexibility in band gap engineering.......InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite In......N/GaN(0001) superlattices are investigated, and the variation of the band gap with the thicknesses of the well and the barrier is discussed. Superlattices of the form mInN/nGaN with n ≥ m are simulated using band structure calculations in the Local Density Approximation with a semiempirical correction...

Atomic structure and orientation relations of interfaces between Ag and ZnO

NARCIS (Netherlands)

Vellinga, W.P.; Hosson, de J.Th.M.

1997-01-01

This paper presents the results of investigations of Ag-ZnO interfaces, produced by internal oxidation of an Ag-Zn alloy. ZnO precipitates with the wurtzite structure were found exhibiting mainly one orientation relation with the Ag matrix. However, closely related ORs were found, rotated by small

Electrodeposition of nanocrystalline CdSe thin films from dimethyl sulfoxide solution: Nucleation and growth mechanism, structural and optical studies

International Nuclear Information System (INIS)

Henriquez, R.; Badan, A.; Grez, P.; Munoz, E.; Vera, J.; Dalchiele, E.A.; Marotti, R.E.; Gomez, H.

2011-01-01

Highlights: → Electrodeposition of CdSe nanocrystalline semiconductor thin films. → Polycrystalline wurtzite structure with a slight (1010) preferred orientation. → Absorption edge shifts in the optical properties due to quantum confinement effects. - Abstract: Cadmium selenide (CdSe) nanocrystalline semiconductor thin films have been synthesized by electrodeposition at controlled potential based in the electrochemical reduction process of molecular selenium in dimethyl sulfoxide (DMSO) solution. The nucleation and growth mechanism of this process has been studied. The XRD pattern shows a characteristic polycrystalline hexagonal wurtzite structure with a slight (1 0 1 0) crystallographic preferred orientation. The crystallite size of nanocrystalline CdSe thin films can be simply controlled by the electrodeposition potential. A quantum size effect is deduced from the correlation between the band gap energy and the crystallite size.

Structure and optical properties of cored wurtzite (Zn,Mg)O heteroepitaxial nanowires

International Nuclear Information System (INIS)

Heo, Y.W.; Abernathy, C.; Pruessner, K.; Sigmund, W.; Norton, D.P.; Overberg, M.; Ren, F.; Chisholm, M.F.

2004-01-01

The synthesis, structure, and optical properties of one-dimensional heteroepitaxial cored (Zn,Mg)O semiconductor nanowires grown by a catalyst-driven molecular beam epitaxy technique are discussed. The structures form spontaneously in a Zn, Mg and O 2 /O 3 flux, consisting of a single crystal, Zn-rich Zn 1-x Mg x O(x 1-y Mg y O(y>>0.02) sheath. High resolution Z-contrast scanning transmission electron microscopy shows core diameters as small as 4 nm. The cored structure forms spontaneously under constant flux due to a bimodal growth mechanism in which the core forms via bulk like vapor-liquid-solid growth, while the outer sheath grows as a heteroepitaxial layer. Temperature-dependent photoluminescence shows a slight blueshift in the near band edge peak, which is attributed to a few percent Mg doping in the nanoscale ZnO core. The catalyst-driven molecular beam epitaxy technique provides for site-specific nanorod growth on arbitrary substrates

Growth, structure and phase transitions of epitaxial nanowires of III-V semiconductors

International Nuclear Information System (INIS)

Glas, F; Patriarche, G; Harmand, J C

2010-01-01

We review and illustrate the impact of TEM on the study of nanowires of non-nitride III-V semiconductors, with particular emphasis on the understanding of the thermodynamics and kinetics of their formation assisted by nano-sized catalyst particles. Besides providing basic information about the morphology of the nanowires and their growth rate as a function of diameter, TEM offers insights into the peculiar crystalline structure that they adopt. We discuss the formation of the unusual wurtzite hexagonal crystalline phase and that of planar stacking defects in these nanowires and show that they are kinetically controlled. We also demonstrate the transformation of wurtzite into cubic sphalerite upon epitaxial burying of the nanowires. Nanowires are particularly interesting in that they allow the fabrication of precisely positioned quantum dots with well-defined geometries. In this respect, we discuss the formation of strained quantum-size inclusions in nanowires, their critical dimensions and the kinetic and thermodynamic factors governing the changes of the crystalline structure that sometimes occur around a hetero-interface.

Minor component ordering in wurtzite Ga{sub 1-x}In{sub x}N and Ga{sub 1-x}Al{sub x}N

Energy Technology Data Exchange (ETDEWEB)

Laaksonen, K. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT (Finland)]. E-mail: kml@fyslab.hut.fi; Ganchenkova, M.G. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT (Finland); Nieminen, R.M. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT (Finland)

2006-04-01

The electronic and thermodynamic properties of materials are defined largely by their internal structure, in particular, composition uniformity. In this work the homogeneity of the minor component distribution in ternary Ga(In/Al)N alloys in the wurtzite polytype is studied. For this aim, the stability of different configurations of small clusters of the second component atoms is examined using Daft-based code Vas. The hydrostatic strain, induced in the matrix by the component atomic size mismatch, as well as external hydrostatic strain are taken under consideration. Clustering of In atoms along the [0001] direction is shown to be energetically favourable, whereas in the (0001) plane they repel each other. In contrast, Al atoms in GaN do not interact, irrespective of strain conditions. According to these results In in GaN should form [0001] aligned pairs or chains and, at higher In concentrations, zigzag chains in the c-direction, while Al forms a random alloy with the matrix material. The effect of the minor component (In/Al) ordering pattern on the band gap of the ternary Ga(In/Al)N alloy is also discussed.

Room-temperature heteroepitaxy of single-phase Al1−xInxN films with full composition range on isostructural wurtzite templates

International Nuclear Information System (INIS)

Hsiao, Ching-Lien; Palisaitis, Justinas; Junaid, Muhammad; Persson, Per O.Å.; Jensen, Jens; Zhao, Qing-Xiang; Hultman, Lars; Chen, Li-Chyong; Chen, Kuei-Hsien; Birch, Jens

2012-01-01

Al 1−x In x N heteroepitaxial layers covering the full composition range have been realized by magnetron sputter epitaxy on basal-plane AlN, GaN, and ZnO templates at room temperature (RT). Both Al 1−x In x N single layers and multilayers grown on these isostructural templates show single phase, single crystal wurtzite structure. Even at large lattice mismatch between the film and the template, for instance InN/AlN (∼ 13% mismatch), heteroepitaxy is achieved. However, RT-grown Al 1−x In x N films directly deposited on non-isostructural c-plane sapphire substrate exhibit a polycrystalline structure for all compositions, suggesting that substrate surface structure is important for guiding the initial nucleation. Degradation of Al 1−x In x N structural quality with increasing indium content is attributed to the formation of more point- and structural defects. The defects result in a prominent hydrostatic tensile stress component, in addition to the biaxial stress component introduced by lattice mismatch, in all RT-grown Al 1−x In x N films. These effects are reflected in the measured in-plane and out-of-plane strains. The effect of hydrostatic stress is negligible compared to the effects of lattice mismatch in high-temperature grown AlN layers thanks to their low amount of defects. We found that Vegard’s rule is applicable to determine x in the RT-grown Al 1−x In x N epilayers if the lattice constants of RT-sputtered AlN and InN films are used instead of those of the strain-free bulk materials. - Highlights: ► Magnetron sputter epitaxy of single-phase Al 1−x In x N(0001) at room temperature ► Growing Al 1−x In x N onto temperature sensitive substrates is desirable. ► Substrate surface structure plays a vital role at nucleation stage. ► Point and extended defects produce hydrostatic tensile stress. ► The applicability of Vegard's rule for these compounds is confirmed.

X-ray absorption in GaGdN: A study of local structure

Science.gov (United States)

Martínez-Criado, G.; Sancho-Juan, O.; Garro, N.; Sans, J. A.; Cantarero, A.; Susini, J.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

2008-07-01

In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure.

X-ray absorption in GaGdN: A study of local structure

International Nuclear Information System (INIS)

Martinez-Criado, G.; Sans, J. A.; Susini, J.; Sancho-Juan, O.; Cantarero, A.; Garro, N.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

2008-01-01

In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure

Structural, optical and magnetic properties of nanocrystalline Co-doped ZnO thin films grown by sol-gel

Energy Technology Data Exchange (ETDEWEB)

Kayani, Zohra Nazir; Shah, Iqra; Zulfiqar, Bareera; Sabah, Aneeqa [Lahore College for Women Univ., Lahore (Pakistan); Riaz, Saira; Naseem, Shahzad [Univ. of the Punjab, Lahore (Pakistan). Centre of Excellence in Solid State Physics

2018-04-01

Cobalt-doped ZnO thin films have been deposited using a sol-gel route by changing the number of coats on the substrate from 6 to 18. This project deals with various film thicknesses by increasing the number of deposited coats. The effect of thickness on structural, magnetic, surface morphology and optical properties of Co-doped ZnO thin film was studied. The crystal structure of the Co-doped ZnO films was investigated by X-ray diffraction. The films have polycrystalline wurtzite hexagonal structures. A Co{sup 2+} ion takes the place of a Zn{sup 2+} ion in the lattice without creating any distortion in its hexagonal wurtzite structure. An examination of the optical transmission spectra showed that the energy band gap of the Co-doped ZnO films increased from 3.87 to 3.97 eV with an increase in the number of coatings on the substrate. Ferromagnetic behaviour was confirmed by measurements using a vibrating sample magnetometer. The surface morphology of thin films was assessed by scanning electron microscope. The grain size on the surface of thin films increased with an increase in the number of coats.

Aggregation behavior of sodium lauryl ether sulfate with a positively bicharged organic salt and effects of the mixture on fluorescent properties of conjugated polyelectrolytes.

Science.gov (United States)

Tang, Yongqiang; Liu, Zhang; Zhu, Linyi; Han, Yuchun; Wang, Yilin

2015-02-24

The aggregation behavior of anionic single-chain surfactant sodium lauryl ether sulfate containing three ether groups (SLE3S) with positively bicharged organic salt 1,2-bis(2-benzylammoniumethoxy)ethane dichloride (BEO) has been investigated in aqueous solution, and the effects of the BEO/SLE3S aggregate transitions on the fluorescent properties of anionic conjugated polyelectrolyte MPS-PPV with a larger molecular weight and cationic conjugated oligoelectrolyte DAB have been evaluated. Without BEO, SLE3S does not affect the fluorescent properties of MPS-PPV and only affects the fluorescent properties of DAB at a higher SLE3S concentration. With the addition of BEO, SLE3S and BEO form gemini-like surfactant (SLE3S)2-BEO. When the BEO/SLE3S molar ratio is fixed at 0.25, with increasing the BEO/SLE3S concentration, the BEO/SLE3S mixture forms large, loosely arranged aggregates and then transforms to closely packed spherical aggregates and finally to long thread-like micelles. The photoluminescence (PL) intensity of MPS-PPV varies with the morphologies of the BEO/SLE3S aggregates, while the PL intensity of DAB is almost independent of the aggregate morphologies. The results demonstrate that gemini-like surfactants formed through intermolecular interactions can effectively adjust the fluorescent properties of conjugated polyelectrolytes.

Temperature Dependence of Interband Transitions in Wurtzite InP Nanowires.

Science.gov (United States)

Zilli, Attilio; De Luca, Marta; Tedeschi, Davide; Fonseka, H Aruni; Miriametro, Antonio; Tan, Hark Hoe; Jagadish, Chennupati; Capizzi, Mario; Polimeni, Antonio

2015-04-28

Semiconductor nanowires (NWs) formed by non-nitride III-V compounds grow preferentially with wurtzite (WZ) lattice. This is contrary to bulk and two-dimensional layers of the same compounds, where only zincblende (ZB) is observed. The absorption spectrum of WZ materials differs largely from their ZB counterparts and shows three transitions, referred to as A, B, and C in order of increasing energy, involving the minimum of the conduction band and different critical points of the valence band. In this work, we determine the temperature dependence (T = 10-310 K) of the energy of transitions A, B, and C in ensembles of WZ InP NWs by photoluminescence (PL) and PL excitation (PLE) spectroscopy. For the whole temperature and energy ranges investigated, the PL and PLE spectra are quantitatively reproduced by a theoretical model taking into account contribution from both exciton and continuum states. WZ InP is found to behave very similarly to wide band gap III-nitrides and II-VI compounds, where the energy of A, B, and C displays the same temperature dependence. This finding unveils a general feature of the thermal properties of WZ materials that holds regardless of the bond polarity and energy gap of the crystal. Furthermore, no differences are observed in the temperature dependence of the fundamental band gap energy in WZ InP NWs and ZB InP (both NWs and bulk). This result points to a negligible role played by the WZ/ZB differences in determining the deformation potentials and the extent of the electron-phonon interaction that is a direct consequence of the similar nearest neighbor arrangement in the two lattices.

Structural, optoelectronic, luminescence and thermal properties of Ga-doped zinc oxide thin films

International Nuclear Information System (INIS)

Shinde, S.S.; Shinde, P.S.; Oh, Y.W.; Haranath, D.; Bhosale, C.H.; Rajpure, K.Y.

2012-01-01

Highlights: ► The ecofriendly deposition of Ga-doped zinc oxide. ► Influence of Ga doping onto physicochemical properties in aqueous media. ► Electron–phonon coupling by Raman. ► Chemical bonding structure and valence band analysis by XPS. - Abstract: Ga-doped ZnO thin films are synthesized by chemical spray pyrolysis onto corning glass substrates in aqueous media. The influence of gallium doping on to the photoelectrochemical, structural, Raman, XPS, morphological, optical, electrical, photoluminescence and thermal properties have been investigated in order to achieve good quality films. X-ray diffraction study depicts the films are polycrystalline and fit well with hexagonal (wurtzite) crystal structure with strong orientations along the (0 0 2) and (1 0 1) planes. Presence of E 2 high mode in Raman spectra indicates that the gallium doping does not change the wurtzite structure. The coupling strength between electron and LO phonon has experimentally estimated. In order to understand the chemical bonding structure and electronic states of the Ga-doped ZnO thin films XPS analysis have been studied. SEM images shows the films are adherent, compact, densely packed with hexagonal flakes and spherical grains. Optical transmittance and reflectance measurements have been carried out. Room temperature PL spectra depict violet, blue and green emission in deposited films. The specific heat and thermal conductivity study shows the phonon conduction behavior is dominant in these polycrystalline films.

Facile in situ synthesis of wurtzite ZnS/ZnO core/shell heterostructure with highly efficient visible-light photocatalytic activity and photostability

Science.gov (United States)

Xiao, Jian-Hua; Huang, Wei-Qing; Hu, Yong-sheng; Zeng, Fan; Huang, Qin-Yi; Zhou, Bing-Xin; Pan, Anlian; Li, Kai; Huang, Gui-Fang

2018-02-01

High photocatalytic activity and photostability are the pursuit of the goal for designing promising photocatalysts. Herein, using ZnO to encapsulate ZnS nanoparticles is proposed as an effective strategy to enhance photocatalytic activity and anti-photocorrosion. The ZnS/ZnO core/shell heterostructures are obtained via an annealing treatment of ZnS nanoparticles produced by a facile wet chemical approach. Due to its small size, the nascent cubic sphalerite ZnS (s-ZnS) converts into a hexagonal wurtzite ZnS (w-ZnS)/ZnO core/shell structure after annealing treatment. In situ oxidation leads to increasing ZnO, simultaneously decreasing the w-ZnS content in the resultant w-ZnS/ZnO with thermal annealing time. The w-ZnS/ZnO core/shell heterostructures show high photocatalytic activity, demonstrated by the photodegradation rate of methylene blue being up to ten-fold and seven-fold higher than that of s-ZnS under UV and visible light irradiation, respectively, and the high capability of degrading rhodamine B. The enhanced photocatalytic activity may be attributed to the large specific surface and improved charge carrier separation at the core/shell interface. Moreover, it displays high photostability owing to the protection of the ZnO shell, greatly inhibiting the photocorrosion of ZnS. This facile in situ oxidation is effective and easily scalable, providing opportunities for developing novel core/shell structure photocatalysts with high activity and photostability.

Electronic structure and optical properties of AIN under high pressure

International Nuclear Information System (INIS)

Li Zetao; Dang Suihu; Li Chunxia

2011-01-01

We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

Low-temperature growth of aligned ZnO nanorods: effect of annealing gases on the structural and optical properties.

Science.gov (United States)

Umar, Ahmad; Hahn, Yoon-Bong; Al-Hajry, A; Abaker, M

2014-06-01

Aligned ZnO nanorods were grown on ZnO/Si substrate via simple aqueous solution process at low-temperature of - 65 degrees C by using zinc nitrate and hexamethylenetetramine (HMTA). The detailed morphological and structural properties measured by FESEM, XRD, EDS and TEM confirmed that the as-grown nanorods are vertically aligned, well-crystalline possessing wurtzite hexagonal phase and grown along the [0001] direction. The room-temperature photoluminescence spectrum of the grown nanorods exhibited a strong and broad green emission and small ultraviolet emission. The as-prepared ZnO nanorods were post-annealed in nitrogen (N2) and oxygen (O2) environments and further characterized in terms of their morphological, structural and optical properties. After annealing the nanorods exhibit well-crystallinity and wurtzite hexagonal phase. Moreover, by annealing the PL spectra show the enhancement in the UV emission and suppression in the green emission. The presented results demonstrate that simply by post-annealing process, the optical properties of ZnO nanostructures can be controlled.

Role of D-Limonene in Autophagy Induced by Bergamot Essential Oil in SH-SY5Y Neuroblastoma Cells

Science.gov (United States)

Russo, Rossella; Cassiano, Maria Gilda Valentina; Ciociaro, Antonella; Adornetto, Annagrazia; Varano, Giuseppe Pasquale; Chiappini, Carlotta; Berliocchi, Laura; Tassorelli, Cristina; Bagetta, Giacinto; Corasaniti, Maria Tiziana

2014-01-01

Bergamot (Citrus bergamia, Risso et Poiteau) essential oil (BEO) is a well characterized, widely used plant extract. BEO exerts anxiolytic, analgesic and neuroprotective activities in rodents through mechanisms that are only partly known and need to be further investigated. To gain more insight into the biological effects of this essential oil, we tested the ability of BEO (0.005–0.03%) to modulate autophagic pathways in human SH-SY5Y neuroblastoma cells. BEO-treated cells show increased LC3II levels and appearance of dot-like formations of endogenous LC3 protein that colocalize with the lysosome marker LAMP-1. Autophagic flux assay using bafilomycin A1 and degradation of the specific autophagy substrate p62 confirmed that the observed increase of LC3II levels in BEO-exposed cells is due to autophagy induction rather than to a decreased autophagosomal turnover. Induction of autophagy is an early and not cell-line specific response to BEO. Beside basal autophagy, BEO also enhanced autophagy triggered by serum starvation and rapamycin indicating that the underlying mechanism is mTOR independent. Accordingly, BEO did not affect the phosphorylation of ULK1 (Ser757) and p70S6K (Thr389), two downstream targets of mTOR. Furthermore, induction of autophagy by BEO is beclin-1 independent, occurs in a concentration-dependent manner and is unrelated to the ability of BEO to induce cell death. In order to identify the active constituents responsible for these effects, the two most abundant monoterpenes found in the essential oil, d-limonene (125–750 µM) and linalyl acetate (62.5–375 µM), were individually tested at concentrations comparable to those found in 0.005–0.03% BEO. The same features of stimulated autophagy elicited by BEO were reproduced by d-limonene, which rapidly increases LC3II and reduces p62 levels in a concentration-dependent manner. Linalyl acetate was ineffective in replicating BEO effects; however, it greatly enhanced LC3 lipidation triggered by d

Structural and optical properties of nano-structured CdS thin films prepared by chemical bath deposition

Energy Technology Data Exchange (ETDEWEB)

Bai, Rekha, E-mail: rekha.mittal07@gmail.com; Kumar, Dinesh; Chaudhary, Sujeet; Pandya, Dinesh K. [Thin Film Laboratory, Physics Department, Indian Institute of Technology Delhi, New Delhi-110016 (India)

2016-05-06

Cadmium sulfide (CdS) thin films have been deposited on conducting glass substrates by chemical bath deposition (CBD) technique. The effect of precursor concentration on the structural, morphological, compositional, and optical properties of the CdS films has been studied. Crystal structure of these CdS films is characterized by X-ray diffraction (XRD) and it reveals polycrystalline structure with mixture of cubic and wurtzite phases with grain size decreasing as precursor concentration is increased. Optical studies reveal that the CdS thin films have high transmittance in visible spectral region reaching 90% and the films possess direct optical band gap that decreases from 2.46 to 2.39 eV with decreasing bath concentration. Our study suggests that growth is nucleation controlled.

Structural and optical properties of nano-structured CdS thin films prepared by chemical bath deposition

International Nuclear Information System (INIS)

Bai, Rekha; Kumar, Dinesh; Chaudhary, Sujeet; Pandya, Dinesh K.

2016-01-01

Cadmium sulfide (CdS) thin films have been deposited on conducting glass substrates by chemical bath deposition (CBD) technique. The effect of precursor concentration on the structural, morphological, compositional, and optical properties of the CdS films has been studied. Crystal structure of these CdS films is characterized by X-ray diffraction (XRD) and it reveals polycrystalline structure with mixture of cubic and wurtzite phases with grain size decreasing as precursor concentration is increased. Optical studies reveal that the CdS thin films have high transmittance in visible spectral region reaching 90% and the films possess direct optical band gap that decreases from 2.46 to 2.39 eV with decreasing bath concentration. Our study suggests that growth is nucleation controlled.

The structure and morphology of semiconductor nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Kadavanich, Andreas V. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

1997-11-01

Colloidal semiconductor nanocrystals were studied using High Resolution Transmission Electron Microscopy (HRTEM). Organically capped nanocrystals were found to have faceted shapes consistent with Wulff polyhedra after the effects of capping ligands on surface energies were taken into account. The basic shape thus derived for wurtzite (WZ) structure CdSe nanocrystals capped by tri-octyl phosphine oxide (TOPO) was a truncated hexagonal prism, elongated alone the <001> axis with (100) and (002) facets. This structure has C{sub 3v} point group symmetry. The main defect in this structure is a stacking fault (a single layer of zinc blende type stacking), which does not significantly affect the shape (does not alter the point group).

Effects of grinding on certain crystalline structures; Influence de broyage sur quelques structures cristallines

Energy Technology Data Exchange (ETDEWEB)

Tekiz, Y [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1965-06-15

The effects of grinding on certain crystalline substances (ZnO, ZnS, Sb), have been studied using X-ray diffraction and electron microscopy. The treatments were carried out using a vibrating mill which involves a higher energy than more conventional equipment such as ball-mills. Various methods have been proposed for determining the width of the intrinsic profile ({beta}). In the case of zinc oxide it has been shown possible to differentiate the respective contributions of the fragmentation effects and of lattice deformation effects to the overall effects of the grinding. For the two types of zinc sulfide (blend and Wurtzite) it has been shown that the blend-wurtzite) transition point is very much decreased, and that the rate of transformation of wurtzite into the stable form (blend) at room temperature is considerably increased by the grinding. In the case of antimony, the method of fragmentation shows the existence of an anisotropy which appears to be connected with easily cleavable planes. These observations show that in the case of grinding carried out with sufficient energy, the accumulation of this energy in the matter through the creation of lattice defects can accelerate the reaction rate or bring about physical transformations. (author) [French] Les effets du broyage sur certains corps cristallises (ZnO, ZnS, Sb) ont ete etudies a l'aide de la diffraction de rayons X et de la microscopie electronique. Les broyages ont ete effectues au moyen d'un vibro-broyeur qui met en jeu une energie superieure par rapport aux appareils plus conventionnels tels que les broyeurs a boulets. Diverses methodes concernant la determination de la largeur du profil intrinseque ({beta}) ont ete proposees. Dans le cas de l'oxyde de zinc on a montre la possibilite de differencier les contributions de l'effet de fragmentation et celui de perturbation du reseau, a l'effet total du broyage. Avec les deux varietes de sulfure de zinc (blende et Wurtzite) on a montre que le point de

First-principles study of electronic and structural properties and examining the effect of pressure on structure and energy gap in In N phases

International Nuclear Information System (INIS)

Bouchani, A.; Arabi, H.; Abolhasani, M. R.

2007-01-01

The electronic and structural properties of both zinc-blende and wurtzite phases of In N were investigated by using full potential augmented plane wave method within density functional theory. For exchange correlation potential, local density approximation, generalized gradient approximation and an alternative form of generalized gradient approximation proposed by Engel and Vosko (EV-generalized gradient approximation ) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other theoretical work and closer to experimental data. The lattice constants, bulk modulus are calculated for each of both phases. We have also investigated the structural transitions of In N and have calculated the transition pressure between zinc-blende and rock salt phases.

Neutron activation in Cascade: the BeO/LiAlO/sub 2/ case

International Nuclear Information System (INIS)

Meier, W.R.

1986-01-01

Neutron activation calculations have been carried out for the Cascade inertial confinement fusion reactor concept. The Cascade chamber features a flowing granular blanket which consists of a carbon surface layer, a BeO multiplier, and a LiAlO/sub 2/ breeder. The blanket, with an effective thickness of 0.5 m, shields the chamber structural wall, which is made out of silicon carbide. A borated water shield surrounds the chamber. The results of the neutron activation calculations for Cascade indicate that the activity is significantly less than in recent magnetic fusion reactor designs. The activity at shutdown is dominated by /sup 24/Na, which is produced by (n,α) reactions with Al. The shutdown decay heat, which is also dominated by /sup 24/Na, can be dissipated by thermal radiation so that active shutdown cooling is not required to prevent melting of the blanket materials or chamber structures. In order to qualify for shallow land burial, both the BeO and LiAlO/sub 2/ require significant dilution; the BeO is limited by /sup 14/C, while LiAlO/sub 2/ is limited by /sup 39/Ar and /sup 26/Al

Bergamot Essential Oil Attenuates Anxiety-Like Behaviour in Rats.

Science.gov (United States)

Rombolà, Laura; Tridico, Laura; Scuteri, Damiana; Sakurada, Tsukasa; Sakurada, Shinobu; Mizoguchi, Hirokazu; Avato, Pinarosa; Corasaniti, Maria Tiziana; Bagetta, Giacinto; Morrone, Luigi Antonio

2017-04-11

Preclinical studies have recently highlighted that bergamot essential oil (BEO) is endowed with remarkable neurobiolological effects. BEO can affect synaptic transmission, modulate electroencephalographic activity and it showed neuroprotective and analgesic properties. The phytocomplex, along with other essential oils, is also widely used in aromatherapy to minimize symptoms of stress-induced anxiety and mild mood disorders. However, only limited preclinical evidences are actually available. This study examined the anxiolytic/sedative-like effects of BEO using an open field task (OFT), an elevated plus-maze task (EPM), and a forced swimming task (FST) in rats. This study further compared behavioural effects of BEO to those of the benzodiazepine diazepam. Analysis of data suggests that BEO induces anxiolytic-like/relaxant effects in animal behavioural tasks not superimposable to those of the DZP. The present observations provide further insight to the pharmacological profile of BEO and support its rational use in aromatherapy.

Electronic structure and local distortions in epitaxial ScGaN films

International Nuclear Information System (INIS)

Knoll, S M; Zhang, S; Rovezzi, M; Joyce, T B; Moram, M A

2014-01-01

High energy resolution fluorescence-detected x-ray absorption spectroscopy and density functional theory calculations were used to investigate the local bonding and electronic structure of Sc in epitaxial wurtzite-structure Sc x Ga 1−x N films with x ≤ 0.059. Sc atoms are found to substitute for Ga atoms, accompanied by a local distortion involving an increase in the internal lattice parameter u around the Sc atoms. The local bonding and electronic structure at Sc are not affected strongly by the strain state or the defect microstructure of the films. These data are consistent with theoretical predictions regarding the electronic structure of dilute Sc x Ga 1−x N alloys. (paper)

Structural, optical and magnetic characterization of Ru doped ZnO nanorods

International Nuclear Information System (INIS)

Kumar, Sanjeev; Kaur, Palvinder; Chen, C.L.; Thangavel, R.; Dong, C.L.; Ho, Y.K.; Lee, J.F.; Chan, T.S.; Chen, T.K.; Mok, B.H.; Rao, S.M.; Wu, M.K.

2014-01-01

Graphical abstract: Ruthenium (Ru = 0%, 1% and 2%) doped nano-crystalline zinc oxide (ZnO) nanorods were synthesized by using well-known sol–gel technique. X-ray diffraction (XRD) results show that Ru (0%, 1% and 2%) doped ZnO nanorods crystallized in the wurtzite structure having space group C 3v (P6 3 mc). Williamson and Hall plot reveal that in the nanoscale dimensions, incorporation of Ru induced the tensile strain in ZnO host matrix. Photoluminescence (PL) and Raman studies of Ru doped ZnO nanorods show the formation of singly ionized oxygen vacancies which may account for the observed room temperature ferromagnetism (RTFM) in 2% Ru doped ZnO. X-ray absorption spectroscopy (XAS) reveals that Ru replace the Zn atoms in the host lattice and maintain the crystal symmetry with slightly lattice distortion. Highlights: • Ru doped ZnO nanorods crystallized in the wurtzite structure having space group C 3v (P6 3 mc). • PL and Raman studies show the formation of singly ionized oxygen vacancies in 2% Ru doped ZnO. • XAS reveals that Ru replace the Zn atoms in the host lattice with slightly lattice distortion. • Doping of Ru in ZnO nanostructures gives rise to RTFM ordering. -- Abstract: Ruthenium (Ru = 0%, 1% and 2%) doped nano-crystalline zinc oxide (ZnO) nanorods were synthesized by using well-known sol–gel technique. X-ray diffraction (XRD) results show that Ru (0%, 1% and 2%) doped ZnO nanorods crystallized in the wurtzite structure having space group C 3v (P6 3 mc). Williamson and Hall plot reveal that in the nanoscale dimensions, incorporation of Ru induced the tensile strain in ZnO host matrix. Photoluminescence (PL) and Raman studies of Ru doped ZnO nanorods show the formation of singly ionized oxygen vacancies which may account for the observed room temperature ferromagnetism (RTFM) in 2% Ru doped ZnO. X-ray absorption spectroscopy (XAS) reveals that Ru replace the Zn atoms in the host lattice and maintain the crystal symmetry with slightly lattice

Biologically-induced precipitation of sphalerite-wurtzite nanoparticles by sulfate-reducing bacteria: implications for acid mine drainage treatment.

Science.gov (United States)

Castillo, Julio; Pérez-López, Rafael; Caraballo, Manuel A; Nieto, José M; Martins, Mónica; Costa, M Clara; Olías, Manuel; Cerón, Juan C; Tucoulou, Rémi

2012-04-15

Several experiments were conducted to evaluate zinc-tolerance of sulfate-reducing bacteria (SRB) obtained from three environmental samples, two inocula from sulfide-mining districts and another inoculum from a wastewater treatment plant. The populations of SRB resisted zinc concentrations of 260 mg/L for 42 days in a sulfate-rich medium. During the experiments, sulfate was reduced to sulfide and concentrations in solution decreased. Zinc concentrations also decreased from 260 mg/L to values below detection limit. Both decreases were consistent with the precipitation of newly-formed sphalerite and wurtzite, two polymorphs of ZnS, forming <2.5-μm-diameter spherical aggregates identified by microscopy and synchrotron-μ-XRD. Sulfate and zinc are present in high concentrations in acid mine drainage (AMD) even after passive treatments based on limestone dissolution. The implementation of a SRB-based zinc removal step in these systems could completely reduce the mobility of all metals, which would improve the quality of stream sediments, water and soils in AMD-affected landscapes. Copyright © 2012 Elsevier B.V. All rights reserved.

Correlated electron—hole transitions in wurtzite GaN quantum dots: the effects of strain and hydrostatic pressure

International Nuclear Information System (INIS)

Zheng Dongmei; Wang Zongchi; Xiao Boqi

2012-01-01

Within the effective-mass and finite-height potential barrier approximation, a theoretical study of the effects of strain and hydrostatic pressure on the exciton emission wavelength and electron—hole recombination rate in wurtzite cylindrical GaN/Al x Ga 1−x N quantum dots (QDs) is performed using a variational approach. Numerical results show that the emission wavelength with strain effect is higher than that without strain effect when the QD height is large (> 3.8 nm), but the status is opposite when the QD height is small (< 3.8 nm). The height of GaN QDs must be less than 5.5 nm for an efficient electron—hole recombination process due to the strain effect. The emission wavelength decreases linearly and the electron—hole recombination rate increases almost linearly with applied hydrostatic pressure. The hydrostatic pressure has a remarkable influence on the emission wavelength for large QDs, and has a significant influence on the electron—hole recombination rate for small QDs. Furthermore, the present numerical outcomes are in qualitative agreement with previous experimental findings under zero pressure. (semiconductor physics)

Electronic structure of CdTe using GGA+USIC

International Nuclear Information System (INIS)

Menéndez-Proupin, E.; Amézaga, A.; Cruz Hernández, N.

2014-01-01

A simple method to obtain a gap-corrected band structure of cadmium telluride within density functional theory is presented. On-site Coulomb self-interaction-like correction potential has been applied to the 5p-shell of Te and the 4d-shell of Cd. The predicted physical properties are similar to or better than those obtained with hybrid functionals and at largely reduced computational cost. In addition to the corrected electronic structure, the lattice parameters and the bulk modulus are improved. The relative stabilities of the different phases (zincblende, wurtzite, rocksalt and cinnabar) are preserved. The formation energy of the cadmium vacancy remains close to the values obtained from hybrid functional calculations

Study of defects and vacancies in structural properties of Mn, co-doped oxides: ZnO

Science.gov (United States)

Kumar, Harish; Kaushik, A.; Alvi, P. A.; Dalela, B.; Dalela, S.

2018-05-01

The paper deals with the Structural properties on Mn, Co doped oxides ZnO samples using XRD, Positron Annihilation Lifetime (PAL) Spectra and Raman Spectra. The Mn, Co doped ZnO samples crystallize in a wurtzite structure without any impurity phases in XRD Spectra. The defect state of these samples has been investigated by using positron annihilation lifetime (PAL) spectroscopy technique in which all the relevant lifetime parameters are measured for all the spectra. The results are explained in the direction of doping concentration in these samples in terms of defects structure on Zn lattice site VZn and oxygen defects Vo.

Structural and optical properties of Co-doped ZnO nanocrystallites prepared by a one-step solution route

International Nuclear Information System (INIS)

Li Ping; Wang Sha; Li Jibiao; Wei Yu

2012-01-01

Zinc oxide (ZnO) nanocrystallites with different Co-doping levels were successfully synthesized by a simple one-step solution route at low temperature (95 deg. C) in this study. The structure and morphology of the samples thus obtained were characterized by XRD, EDS, XPS and FESEM. Results show that cobalt ions, in the oxidation state of Co 2+ , replace Zn 2+ ions in the ZnO lattice without changing its wurtzite structure. The dopant content varies from 0.59% to 5.39%, based on Co-doping levels. The pure ZnO particles exhibit well-defined 3D flower-like morphology with an average size of 550 nm, while the particles obtained after Co-doping are mostly cauliflower-like nanoclusters with an average size of 120 nm. Both the flower-like pure ZnO and the cauliflower-like Co:ZnO nanoclusters are composed of densely arrayed nanorods. The optical properties of the ZnO nanocrystallites following Co-doping were also investigated by UV-Visible absorption and Photoluminescence spectra. Our results indicate that Co-doping can change the energy-band structure and effectively adjust the luminescence properties of ZnO nanocrystallites. - Highlights: → Co-doped ZnO nanocrystallites were synthesized via a simple one-step solution route. → Co 2+ ions incorporated into the ZnO lattice without changing its wurtzite structure. → Co-doping changed the energy band structure of ZnO. → Co-doping effectively adjusted the luminescence properties of ZnO nanocrystallites.

Structural and optical properties of Co-doped ZnO nanocrystallites prepared by a one-step solution route

Energy Technology Data Exchange (ETDEWEB)

Li Ping, E-mail: lipingchina@yahoo.com.cn [Provincial Key Laboratory of Inorganic Nanomaterials, School of Chemistry and Materials Science, Hebei Normal University, 113 Yuhua Road, Shijiazhuang 050016, Hebei (China); Wang Sha; Li Jibiao; Wei Yu [Provincial Key Laboratory of Inorganic Nanomaterials, School of Chemistry and Materials Science, Hebei Normal University, 113 Yuhua Road, Shijiazhuang 050016, Hebei (China)

2012-01-15

Zinc oxide (ZnO) nanocrystallites with different Co-doping levels were successfully synthesized by a simple one-step solution route at low temperature (95 deg. C) in this study. The structure and morphology of the samples thus obtained were characterized by XRD, EDS, XPS and FESEM. Results show that cobalt ions, in the oxidation state of Co{sup 2+}, replace Zn{sup 2+} ions in the ZnO lattice without changing its wurtzite structure. The dopant content varies from 0.59% to 5.39%, based on Co-doping levels. The pure ZnO particles exhibit well-defined 3D flower-like morphology with an average size of 550 nm, while the particles obtained after Co-doping are mostly cauliflower-like nanoclusters with an average size of 120 nm. Both the flower-like pure ZnO and the cauliflower-like Co:ZnO nanoclusters are composed of densely arrayed nanorods. The optical properties of the ZnO nanocrystallites following Co-doping were also investigated by UV-Visible absorption and Photoluminescence spectra. Our results indicate that Co-doping can change the energy-band structure and effectively adjust the luminescence properties of ZnO nanocrystallites. - Highlights: > Co-doped ZnO nanocrystallites were synthesized via a simple one-step solution route. > Co{sup 2+} ions incorporated into the ZnO lattice without changing its wurtzite structure. > Co-doping changed the energy band structure of ZnO. > Co-doping effectively adjusted the luminescence properties of ZnO nanocrystallites.

LDA+U and tight-binding electronic structure of InN nanowires

Science.gov (United States)

Molina-Sánchez, A.; García-Cristóbal, A.; Cantarero, A.; Terentjevs, A.; Cicero, G.

2010-10-01

In this paper we employ a combined ab initio and tight-binding approach to obtain the electronic and optical properties of hydrogenated Indium nitride (InN) nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by ab initio techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and tight-binding level.

The Influence of Doping with Transition Metal Ions on the Structure and Magnetic Properties of Zinc Oxide Thin Films

Directory of Open Access Journals (Sweden)

Jenica Neamtu

2014-01-01

Full Text Available Zn1−xNixO (x=0.03÷0.10 and Zn1−xFexO (x=0.03÷0.15 thin films were synthesized by sol-gel method. The structure and the surface morphology of zinc oxide thin films doped with transition metal (TM ions have been investigated by X-ray diffraction (XRD and atomic force microscopy (AFM. The magnetic studies were done using vibrating sample magnetometer (VSM at room temperature. Experimental results revealed that the substitution of Ni ions in ZnO wurtzite lattice for the contents x=0.03÷0.10 (Ni2+ leads to weak ferromagnetism of thin films. For Zn1-xFexO with x=0.03÷0.05, the Fe3+ ions are magnetic coupling by superexchange interaction via oxygen ions in wurtzite structure. For x=0.10÷0.15 (Fe3+ one can observe the increasing of secondary phase of ZnFe2O4 spinel. The Zn0.9Fe0.1O film shows a superparamagnetic behavior due to small crystallite sizes and the net spin magnetic moments arisen from the interaction between the iron ions through an oxygen ion in the spinel structure.

Synthesis and characterization of porous structured ZnO thin film for dye sensitized solar cell applications

Energy Technology Data Exchange (ETDEWEB)

Marimuthu, T.; Anandhan, N., E-mail: anandhan-kn@rediffmail.com; Mummoorthi, M. [School of Physics, Alagappa University, Karaikudi – 630 003 (India); Dharuman, V. [Department of Bioelectronics and Biosensors, Alagappa University, Karaikudi – 630 003 (India)

2016-05-23

Zinc oxide (ZnO) and zinc oxide/eosin yellow (ZnO/EY) thin films were potentiostatically deposited onto fluorine doped tin oxide (FTO) glass substrate. Effect of eosin yellow dye on structural, morphological and optical properties was studied. X-ray diffraction patterns, micro Raman spectra and photoluminescence (PL) spectra reveal hexagonal wurtzite structure with less atomic defects in 101 plane orientation of the ZnO/EY film. Scanning electron microscopy (SEM) images show flower for ZnO and porous like structure for ZnO/EY thin film, respectively. DSSC was constructed and evaluated by measuring the current density verses voltage curve.

Effect of the electrochemical technique on nanocrystalline ZnO electrodeposition, its structural, morphological and photoelectrochemical properties

Energy Technology Data Exchange (ETDEWEB)

Chettah, Hamdane; Abdi, Djamila, E-mail: naimadjam@hotmail.com

2013-06-30

This article reports the influence of the electrochemical technique on the electrodeposition of nanoscopic zinc oxide from aqueous mixed bath of zinc nitrate and potassium chloride at 70 °C onto fluorine doped tin oxide coated glass substrates. ZnO thin films were elaborated via cyclic voltamperometry and chronoamperometry techniques. This study shows structural and morphological differences in films deposited according to both methods. Thin and adherent films obtained via cyclic voltamperometry have been obtained after 100 cycles, and those obtained using the chronoampermetric method grown at potential of − 1 V vs. Ag/AgCl during 1 h. The structural characterisation of such films was performed using X-ray diffraction, which showed the most important peaks of ZnO wurtzite structure with preferential orientation along the (002) axis for deposits obtained via cyclic voltamperometry presenting nanometric grain sizes (42 nm). Atomic force microscopy was used to study surface morphology and estimate the surface roughness factor for two deposits. Photoelectrochemical study indicates that both kinds of films had n-type electrical conductivity and presents high photoanodic-generated currents. - Highlights: • Zinc oxide films were electrodeposited on fluorine doped tin oxide substrates at 70 °C. • Two electrochemical techniques were used cyclic voltamperometry and chronoamperometry. • X-ray diffraction showed the most important peaks of ZnO wurtzite structure. • Preferential orientation along the (002) axis for cyclic voltamperometry films. • Deposits had n-type electrical conductivity and high photoanodic-generated currents.

Effect of Inhaling Bergamot Oil on Depression-Related Behaviors in Chronic Stressed Rats.

Science.gov (United States)

Saiyudthong, Somrudee; Mekseepralard, Chantana

2015-10-01

Bergamot essential oil (BEO) possesses sedation and anxiolytic properties similar to diazepam. After long period of exposure to stressors, including restrained stress, depressive-like behavior can be produced. BEO has been suggested to reduce depression. However, there is no scientific evidence supporting this property. To investigate the effect of BEO in chronic stressed rats on: 1) behavior related depressive disorder, 2) hypothalamic pituitary adrenal (HPA) axis response, and iii) brain-derived neurotrophic factor (BDNF) protein levels in hippocampus. Male Wistar rats, weighing 200 to 250 g, were induced chronic restrained stress 15 minutes dailyfor two weeks. For the next two weeks, these rats were divided intofour groups, control-i.p., fluoxetine-i.p., control-inhale, and BEO-inhale. Fluoxetine (10 mg/kg i.p.) or saline was intraperitoneally administered daily while 2.5% BEO or saline was inhaled daily. At the end of the treatment, rats were assessed for depressive-like behavior using the forced swimming test (FST). After the behavioral test, the animals were immediately decapitated and trunk blood samples were collected for the measurement ofcorticosterone and adrenocorticotropic hormone (ACTH) levels and hippocampus was dissected and stored in afreezer at -80 °C until assay for BDNF protein. BEO andfluoxetine significantly decreased the immobility time in the FST (p BDNF protein determination, neither BEO norfluoxetine had any effect on BDNF protein levels in hippocampus compared to their controls. The inhalation ofBEO decrease behavior related depressive disorder similar tofluoxetine but has no effect on HPA axis response and BDNF protein levels in chronic restrained stress.

Zebrafish bandoneon mutants display behavioral defects due to a mutation in the glycine receptor β-subunit

Science.gov (United States)

Hirata, Hiromi; Saint-Amant, Louis; Downes, Gerald B.; Cui, Wilson W.; Zhou, Weibin; Granato, Michael; Kuwada, John Y.

2005-01-01

Bilateral alternation of muscle contractions requires reciprocal inhibition between the two sides of the hindbrain and spinal cord, and disruption of this inhibition should lead to simultaneous activation of bilateral muscles. At 1 day after fertilization, wild-type zebrafish respond to mechanosensory stimulation with multiple fast alternating trunk contractions, whereas bandoneon (beo) mutants contract trunk muscles on both sides simultaneously. Similar simultaneous contractions are observed in wild-type embryos treated with strychnine, a blocker of the inhibitory glycine receptor (GlyR). This result suggests that glycinergic synaptic transmission is defective in beo mutants. Muscle voltage recordings confirmed that muscles on both sides of the trunk in beo are likely to receive simultaneous synaptic input from the CNS. Recordings from motor neurons revealed that glycinergic synaptic transmission was missing in beo mutants. Furthermore, immunostaining with an antibody against GlyR showed clusters in wild-type neurons but not in beo neurons. These data suggest that the failure of GlyRs to aggregate at synaptic sites causes impairment of glycinergic transmission and abnormal behavior in beo mutants. Indeed, mutations in the GlyR β-subunit, which are thought to be required for proper localization of GlyRs, were identified as the basis for the beo mutation. These data demonstrate that GlyRβ is essential for physiologically relevant clustering of GlyRs in vivo. Because GlyR mutations in humans lead to hyperekplexia, a motor disorder characterized by startle responses, the zebrafish beo mutant should be a useful animal model for this condition. PMID:15928085

Optical emission of InAs nanowires

International Nuclear Information System (INIS)

Möller, M; De Lima Jr, M M; Cantarero, A; Chiaramonte, T; Cotta, M A; Iikawa, F

2012-01-01

Wurtzite InAs nanowire samples grown by chemical beam epitaxy have been analyzed by photoluminescence spectroscopy. The nanowires exhibit two main optical emission bands at low temperatures. They are attributed to the recombination of carriers in quantum well structures, formed by zincblende–wurtzite alternating layers, and to the donor–acceptor pair. The blue-shift observed in the former emission band when the excitation power is increased is in good agreement with the type-II band alignment between the wurtzite and zincblende sections predicted by previous theoretical works. When increasing the temperature and the excitation power successively, an additional band attributed to the band-to-band recombination from wurtzite InAs appears. We estimated a lower bound for the wurtzite band gap energy of approximately 0.46 eV at low temperature. (paper)

Optical emission of InAs nanowires

Science.gov (United States)

Möller, M.; de Lima, M. M., Jr.; Cantarero, A.; Chiaramonte, T.; Cotta, M. A.; Iikawa, F.

2012-09-01

Wurtzite InAs nanowire samples grown by chemical beam epitaxy have been analyzed by photoluminescence spectroscopy. The nanowires exhibit two main optical emission bands at low temperatures. They are attributed to the recombination of carriers in quantum well structures, formed by zincblende-wurtzite alternating layers, and to the donor-acceptor pair. The blue-shift observed in the former emission band when the excitation power is increased is in good agreement with the type-II band alignment between the wurtzite and zincblende sections predicted by previous theoretical works. When increasing the temperature and the excitation power successively, an additional band attributed to the band-to-band recombination from wurtzite InAs appears. We estimated a lower bound for the wurtzite band gap energy of approximately 0.46 eV at low temperature.

Studies on electronic structure of GaN(0001) surface

CERN Document Server

Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

2002-01-01

An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

The influence of the (n, 2n) and (n, α) reactions of beryllium on the neutron balance in a BeO or Be moderated reactor and its consequences on the long term reactivity changes

International Nuclear Information System (INIS)

Sahai, K.; Benoist, P.; Horowitz, J.

1958-01-01

The reaction probabilities in an infinite and homogeneous medium of BeO or Be have been calculated from neutron cross-section curves, for a neutron produced with an energy distribution similar to a fission spectrum; the calculation shows that, after several elastic collisions, the neutron has yet an appreciable probability to undergo a reaction, in spite of the energy degradation in the spectrum due to each collision. This degradation has been calculated, taking into account of anisotropy of the collisions. The gain of the reactivity in a reactor has been obtained after correcting these probabilities for the attenuation of the flux of fission neutrons due to the inelastic scattering in the uranium. Finally, the calculation shows that in a power reactor, this gain of reactivity is in practice destroyed in a few years by the accumulation of poisonous nuclei such as Li 6 and He 3 following (n, α) reaction. (author) [fr

Electronic Structures of Strained InAs x P1-x by Density Functional Theory.

Science.gov (United States)

Lee, Seung Mi; Kim, Min-Young; Kim, Young Heon

2018-09-01

We investigated the effects of strain on the electronic structures of InAsxP1-x using quantum mechanical density functional theory calculations. The electronic band gap and electron effective mass decreased with the increase of the uniaxial tensile strain along the [0001] direction of wurtzite InAs0.75P0.25. Therefore, faster electron movements are expected. These theoretical results are in good agreement with the experimental measurements of InAs0.75P0.25 nanowire.

Electronic structure of CdTe using GGA+U{sup SIC}

Energy Technology Data Exchange (ETDEWEB)

Menéndez-Proupin, E., E-mail: emenendez@uchile.cl [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, 780-0003 Ñuñoa, Santiago (Chile); Instituto de Energía Solar and Dept. Tecnologías Especiales, E.T.S.I. Telecomunicación, Universidad Politécnica de Madrid (Spain); Amézaga, A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, 780-0003 Ñuñoa, Santiago (Chile); Instituto de Ciencias Físicas y Matemáticas, Universidad Austral de Chile, Casilla 567, Valdivia (Chile); Cruz Hernández, N. [Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería Informática, Universidad de Sevilla, Av. Reina Mercedes, 41012 Sevilla (Spain)

2014-11-01

A simple method to obtain a gap-corrected band structure of cadmium telluride within density functional theory is presented. On-site Coulomb self-interaction-like correction potential has been applied to the 5p-shell of Te and the 4d-shell of Cd. The predicted physical properties are similar to or better than those obtained with hybrid functionals and at largely reduced computational cost. In addition to the corrected electronic structure, the lattice parameters and the bulk modulus are improved. The relative stabilities of the different phases (zincblende, wurtzite, rocksalt and cinnabar) are preserved. The formation energy of the cadmium vacancy remains close to the values obtained from hybrid functional calculations.

A geo-economical study of beryl, specially the bery from the northeast (of Brazil)

International Nuclear Information System (INIS)

Argentiere, R.

1977-01-01

The crystalline structure of beryl and the BeO proportion in minerals are presented. The geoeconomics areas are studied and tables of the Brazilian beryl productions and its relative position in the world-wide production are presented [pt

Effects of grinding on certain crystalline structures

International Nuclear Information System (INIS)

Tekiz, Y.

1965-06-01

The effects of grinding on certain crystalline substances (ZnO, ZnS, Sb), have been studied using X-ray diffraction and electron microscopy. The treatments were carried out using a vibrating mill which involves a higher energy than more conventional equipment such as ball-mills. Various methods have been proposed for determining the width of the intrinsic profile (β). In the case of zinc oxide it has been shown possible to differentiate the respective contributions of the fragmentation effects and of lattice deformation effects to the overall effects of the grinding. For the two types of zinc sulfide (blend and Wurtzite) it has been shown that the blend-wurtzite) transition point is very much decreased, and that the rate of transformation of wurtzite into the stable form (blend) at room temperature is considerably increased by the grinding. In the case of antimony, the method of fragmentation shows the existence of an anisotropy which appears to be connected with easily cleavable planes. These observations show that in the case of grinding carried out with sufficient energy, the accumulation of this energy in the matter through the creation of lattice defects can accelerate the reaction rate or bring about physical transformations. (author) [fr

Theoretical prediction of low-density hexagonal ZnO hollow structures

Energy Technology Data Exchange (ETDEWEB)

Tuoc, Vu Ngoc, E-mail: tuoc.vungoc@hust.edu.vn [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Huan, Tran Doan [Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269-3136 (United States); Thao, Nguyen Thi [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam); Tuan, Le Manh [Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam)

2016-10-14

Along with wurtzite and zinc blende, zinc oxide (ZnO) has been found in a large number of polymorphs with substantially different properties and, hence, applications. Therefore, predicting and synthesizing new classes of ZnO polymorphs are of great significance and have been gaining considerable interest. Herein, we perform a density functional theory based tight-binding study, predicting several new series of ZnO hollow structures using the bottom-up approach. The geometry of the building blocks allows for obtaining a variety of hexagonal, low-density nanoporous, and flexible ZnO hollow structures. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with bulk ZnO. The electronic band structures of the ZnO hollow structures are finally examined in detail.

Ionization Energy Measurements and Spectroscopy of the BeOBe Molecule

Science.gov (United States)

Merritt, J. M.; Bondybey, V. E.; Heaven, M. C.

2009-06-01

The Be_2O^+ cation was observed some fifty years ago in mass spectroscopic studies of vapors above heated beryllium oxide. From temperature and electron energy dependence of the ion abundance, Theard and Hildebrand (JCP 41, 3416 (1964)) deduced a value of -8±10 kcal/mole for the enthalpy of formation of neutral Be_2O in the gas phase. Such strong bonding of the second Be atom to BeO was, at the time, somewhat surprising given the initial view of a double bond in BeO, such that Be donates two electrons and the O atom would have a filled valence shell. More recent electronic structure calculations have shown that the bonding of BeO is intermediate between a single and double bond and thus can form a strong bond with a second Be atom. Calculations have also predicted that the ground electronic state of BeOBe is multi-reference in nature, thus accurate characterization of this molecule can be used to benchmark high-level multiconfigurational theoretical methods. The electronic structure of the BeOBe molecule has been investigated using laser induced fluorescence (LIF) and resonance enhanced multiphoton ionization (REMPI) tenchniques in the 27000-33000 cm^{-1} range. The BeOBe molecule has been stabilized in the gas phase using pulsed laser vaporization of Beryllium metal, and subsequent free jet expansion into vacuum. Vibrational progressions assigned to excitations of the symmetric and antisymmetric stretches in the excited state are observed and analyzed. Rotationally resolved spectra are found to exhibit nuclear spin statistics which confirm the ground electronic state of BeOBe has ^1Σ_g^+ symmetry. A BeO bond length of 1.399(3) Angstrom has been determined for the ground state. Photoionization efficiency curves were also recorded to determine an accurate ionization energy for BeOBe of 8.12(1) eV. Comparisons with electronic structure calculations will also be presented.

A first principle study of band structure of III-nitride compounds

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

2005-12-15

The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

Thermal neutron scattering cross sections of beryllium and magnesium oxides

International Nuclear Information System (INIS)

Al-Qasir, Iyad; Jisrawi, Najeh; Gillette, Victor; Qteish, Abdallah

2016-01-01

Highlights: • Neutron thermalization in BeO and MgO was studied using Ab initio lattice dynamics. • The BeO phonon density of states used to generate the current ENDF library has issues. • The BeO cross sections can provide a more accurate ENDF library than the current one. • For MgO an ENDF library is lacking: a new accurate one can be built from our results. • BeO is a better filter than MgO, especially when cooled down to 77 K. - Abstract: Alkaline-earth beryllium and magnesium oxides are fundamental materials in nuclear industry and thermal neutron scattering applications. The calculation of the thermal neutron scattering cross sections requires a detailed knowledge of the lattice dynamics of the scattering medium. The vibrational properties of BeO and MgO are studied using first-principles calculations within the frame work of the density functional perturbation theory. Excellent agreement between the calculated phonon dispersion relations and the experimental data have been obtained. The phonon densities of states are utilized to calculate the scattering laws using the incoherent approximation. For BeO, there are concerns about the accuracy of the phonon density of states used to generate the current ENDF/B-VII.1 libraries. These concerns are identified, and their influences on the scattering law and inelastic scattering cross section are analyzed. For MgO, no up to date thermal neutron scattering cross section ENDF library is available, and our results represent a potential one for use in different applications. Moreover, the BeO and MgO efficiencies as neutron filters at different temperatures are investigated. BeO is found to be a better filter than MgO, especially when cooled down, and cooling MgO below 77 K does not significantly improve the filter’s efficiency.

Effects of tellurium concentration on the structure of melt-grown ZnSe crystals

International Nuclear Information System (INIS)

Atroshchenko, Lyubov V.; Galkin, Sergey N.; Rybalka, Irina A.; Voronkin, Evgeniy F.; Lalayants, Alexandr I.; Ryzhikov, Vladimir D.; Fedorov, Alexandr G.

2005-01-01

It has been shown that isovalent doping by tellurium positively affects the structural perfection of ZnSe crystals related to the completeness of the wurtzite-sphalerite phase transition. The optimum concentration range of tellurium in ZnSe crystals is 0.3-0.6 mass %. X-ray diffraction studies have shown that in ZnSe 1-x Te x crystals at tellurium concentrations below 0.3 mass % twinning and packing defects occur, while tellurium concentrations above 0.6 mass % lead to formation of tetragonal crystal lattice

Optical and Structural Characterizations of GaN Nano structures

International Nuclear Information System (INIS)

Shekari, L.; Abu Hassan, H.; Thahab, S.M.

2011-01-01

We have grown wurtzite GaN nano wires (NWs) on polished silicon (Si) either with or without Au as catalyst, using commercial GaN powder by thermal evaporation in an atmosphere of argon (Ar) gas. Structural and optical characterizations were performed using high resolution X-ray diffraction (HR-XRD), scanning electron microscopy (SEM), photoluminescence (PL) and energy-dispersive X-ray spectroscopy (EDX) spectroscopy. Results indicate that the nano wires are of single-crystal hexagonal GaN and the nano wires on Si with Au catalyst are more oriented than those without Au catalyst; and using catalyst make the NWs grow much faster and quite well-ordered. The compositional quality of the grown nano wires on the substrates are mostly same, however the nano wires on the Au coated silicon are of low density, while the nano wires on the Si are of high density. (author)

Structural and optical properties of magnetron sputtered MgxZn1-xO thin films

International Nuclear Information System (INIS)

Kumar, Sanjeev; Gupte, Vinay; Sreenivas, K

2006-01-01

Mg x Zn 1-x O (MZO) thin films prepared by an rf magnetron sputtering technique are reported. The films were grown at room temperature and at relatively low rf power of 50 W. MZO thin films were found to possess preferred c-axis orientation and exhibited hexagonal wurtzite structure of ZnO up to a Mg concentration of 42 mol%. A small variation in the c-axis lattice parameter of around 0.3% was observed with increasing Mg composition, showing the complete solubility of Mg in ZnO. The band gap of the MZO films in the wurtzite phase varied linearly with the Mg concentration and a maximum band gap ∼4.19 eV was achieved at x = 0.42. The refractive indices of the MgO films were found to decrease with increasing Mg content. The observed optical dispersion data are in agreement with the single oscillator model. A photoluminescence study revealed a blue shift in the near band edge emission peak with increasing Mg content in the MZO films. The results show the potential of MZO films in various opto-electronic applications

Wurtzite-Phased InP Micropillars Grown on Silicon with Low Surface Recombination Velocity.

Science.gov (United States)

Li, Kun; Ng, Kar Wei; Tran, Thai-Truong D; Sun, Hao; Lu, Fanglu; Chang-Hasnain, Connie J

2015-11-11

The direct growth of III-V nanostructures on silicon has shown great promise in the integration of optoelectronics with silicon-based technologies. Our previous work showed that scaling up nanostructures to microsize while maintaining high quality heterogeneous integration opens a pathway toward a complete photonic integrated circuit and high-efficiency cost-effective solar cells. In this paper, we present a thorough material study of novel metastable InP micropillars monolithically grown on silicon, focusing on two enabling aspects of this technology-the stress relaxation mechanism at the heterogeneous interface and the microstructure surface quality. Aberration-corrected transmission electron microscopy studies show that InP grows directly on silicon without any amorphous layer in between. A set of periodic dislocations was found at the heterointerface, relaxing the 8% lattice mismatch between InP and Si. Single crystalline InP therefore can grow on top of the fully relaxed template, yielding high-quality micropillars with diameters expanding beyond 1 μm. An interesting power-dependence trend of carrier recombination lifetimes was captured for these InP micropillars at room temperature, for the first time for micro/nanostructures. By simply combining internal quantum efficiency with carrier lifetime, we revealed the recombination dynamics of nonradiative and radiative portions separately. A very low surface recombination velocity of 1.1 × 10(3) cm/sec was obtained. In addition, we experimentally estimated the radiative recombination B coefficient of 2.0 × 10(-10) cm(3)/sec for pure wurtzite-phased InP. These values are comparable with those obtained from InP bulk. Exceeding the limits of conventional nanowires, our InP micropillars combine the strengths of both nanostructures and bulk materials and will provide an avenue in heterogeneous integration of III-V semiconductor materials onto silicon platforms.

Facilities Enhancement for IPY at Barrow

Science.gov (United States)

Sheehan, G.; Brown, J.; Coakley, B.; Zak, B.

2007-12-01

In connection with the International Polar Year, research facilities at Barrow have been markedly enhanced. On June 1st, Sen. Ted Stevens cut the ribbon at the Grand Opening of the Barrow Arctic Research Center (BARC). The BARC currently covers 18,000 sq. ft, with future phases anticipated, including 8 research labs, a necropsy lab for animal studies, freezers for biological samples, a state-of-the-art-data system, a planned Internet II connection, meeting spaces, and offices. There is a platform on the roof of the facility for instrumentation, and a communications tower to provide WIFI connections to remote instrumentation located on the adjacent Barrow Environmental Observatory (BEO). The BEO, which consists of 11 square miles of tundra and coastline set aside for environmental and ecological research, has also seen recent enhancements. A power line and a hard- surfaced trail now provide easy access to the interior of the BEO. Users of the BEO (and others) also have access to many different data sets continuously collected at the NOAA Global Monitoring Division Barrow Station and the DOE ARM (Atmospheric Radiation Measurement) Climate Research Facility (see http://www.esrl.noaa.gov/gmd/obop/brw.html and http://www.arm.gov/sites/nsa.stm respectively) also adjacent to the BEO. The National Weather Service Barrow Station also provides data of interest. Researchers submitting proposals to the National Science Foundation can include a request for the use of BARC and BEO facilities in their proposals. ARM facilities, recently augmented, can also be made available, but through arrangements made directly with ARM (BDZak@sandia.gov; 505-845-8631 or MDIvey@sandia.gov; 505-284-9092). BARC, BEO and ARM facilities are available to other agency and international users as well. For more information, see http://www.arcticscience.org, or contact Glenn Sheehan (907-852-4881, basc@arcticscience.org). The BEO consists of land owned by Ukpeagvik Inupiat Corporation, which is owned by

X-ray investigation of CdSe nanowires

Energy Technology Data Exchange (ETDEWEB)

Kurtulus, Oezguel [Physics Division, Dogus University, Istanbul (Turkey); Li, Zhen [Australian Institute for Bioengineering and Nanotechnology, University of Queensland, Brisbane (Australia); Mews, Alf [Physical Chemistry, University of Hamburg, Hamburg (Germany); Pietsch, Ullrich [Department of Physics, University of Siegen, Siegen (Germany)

2009-08-15

CdSe nanowires (NWs) have been prepared by a solution-liquid-solid (SLS) approach using Bi nanocatalysts. Structural characterization has been performed by X-ray powder diffraction providing an admixture of wurtzite and zinc-blende (ZB) structure units separated by different types of stacking faults. The relative contributions of ZB type stacking units within the NWs were determined to be in the order of 3-6% from a set of ratios of reflection intensities appearing in only wurtzite structure to those appearing in both ZB and wurtzite (W) structure. In addition, the anisotropy of domain size within the NWs was evaluated from the evolution of peak broadening for increasing scattering length. The coherence lengths along the growth direction are found to be changing between 16 and 21 nm, smaller than the results obtained from TEM measurement, while the NW diameters are determined to be between 5 and 8 nm which is in good agreement with TEM inspection. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

Structure, magnetic, and electrical properties of Zn1-xMnxO material

Science.gov (United States)

Sebayang, P.; Hulu, S. F.; Nasruddin, Aryanto, D.; Kurniawan, C.; Subhan, A.; Sudiro, T.; Ginting, M.

2017-07-01

ZnO and MnO2 powder were synthesized using solid state reaction method to produce Zn1-xMnxO materials. Effect of dopant concentrations at the material of Zn1-xMnxO (x = 0.015, 0.02, 0.025) to the change of crystal structure, electrical and magnetic properties was studied. The X-ray diffraction (XRD) result of the samples that were doped with Mn showed a hexagonal wurtzite polycrystalline structure. The addition of Mn dopant resulting the decrease of lattice parameters and peaks intensity. The significant increase of the peak intensity occurred at x = 0.02, which also indicated an increase in the crystal quality of ZnO. The change of the ZnO structure affected the electrical and magnetic properties of the samples.

Size-dependent structure of CdSe nanoclusters formed after ion implantation in MgO

International Nuclear Information System (INIS)

Huis, M.A. van; Veen, A. van; Schut, H.; Eijt, S.W.H.; Kooi, B.J.; Hosson, J.Th.M. de

2005-01-01

The band gap as well as the optical and structural properties of semiconductor CdSe nanoclusters change as a function of the nanocluster size. Embedded CdSe nanoclusters in MgO were created by means of sequential Cd and Se ion implantation followed by thermal annealing. Changes during annealing were monitored using optical absorption and positron annihilation spectroscopy. High-resolution TEM on cross-sections after annealing at a temperature of 1300 K showed that clusters with a size below 5 nm have the high-pressure rock-salt structure and are in a cube-on-cube orientation relation with MgO, whereas clusters larger than 5 nm adopt the stable wurtzite crystal structure and were observed in two different orientation relations with MgO

The effects of optical phonon on the binding energy of bound polaron in a wurtzite ZnO/MgxZn1−xO quantum well

International Nuclear Information System (INIS)

Zhao, Feng-Qi; Guo, Zi-Zheng; Zhu, Jun

2014-01-01

An improved Lee-Low-Pines intermediate coupling method is used to study the energies and binding energies of bound polarons in a wurtzite ZnO/Mg x Zn 1−x O quantum well. The contributions from different branches of long-wave optical phonons, i.e., confined optical phonons, interface optical phonons, and half-space optical phonons are considered. In addition to electron-phonon interaction, the impurity-phonon interaction, and the anisotropy of material parameters, such as phonon frequency, electron effective mass, and dielectric constant, are also included in our computation. Ground-state energies, binding energies and detailed phonon contributions from various phonons as functions of well width, impurity position and composition are presented. Our result suggests that total phonon contribution to ground state and binding energies in the studied wurtzite ZnO/Mg 0.3 Zn 0.7 O quantum wells varies between 28–23 meV and 62–45 meV, respectively, which are much larger than the corresponding values (about 3.2–1.8 meV and 1.6–0.3 meV) in GaAs/Al 0.3 Ga 0.7 As quantum wells. For a narrower quantum well, the phonon contribution mainly comes from interface and half-space phonons, for a wider quantum well, most of phonon contribution originates from confined phonons. The contribution from all the phonon modes to binding energies increases slowly either when impurity moves far away from the well center in the z direction or with the increase in magnesium composition (x). It is found that different phonons have different influences on the binding energies of bound polarons. Furthermore, the phonon contributions to binding energies as functions of well width, impurity position, and composition are very different from one another. In general, the electron-optical phonon interaction and the impurity center-optical phonon interaction play an important role in electronic states of ZnO-based quantum wells and cannot be neglected.

Polarized and resonant Raman spectroscopy on single InAs nanowires

Science.gov (United States)

Möller, M.; de Lima, M. M., Jr.; Cantarero, A.; Dacal, L. C. O.; Madureira, J. R.; Iikawa, F.; Chiaramonte, T.; Cotta, M. A.

2011-08-01

We report polarized Raman scattering and resonant Raman scattering studies on single InAs nanowires. Polarized Raman experiments show that the highest scattering intensity is obtained when both the incident and analyzed light polarizations are perpendicular to the nanowire axis. InAs wurtzite optical modes are observed. The obtained wurtzite modes are consistent with the selection rules and also with the results of calculations using an extended rigid-ion model. Additional resonant Raman scattering experiments reveal a redshifted E1 transition for InAs nanowires compared to the bulk zinc-blende InAs transition due to the dominance of the wurtzite phase in the nanowires. Ab initio calculations of the electronic band structure for wurtzite and zinc-blende InAs phases corroborate the observed values for the E1 transitions.

Method for producing polycrystalline boron nitride

International Nuclear Information System (INIS)

Alexeevskii, V.P.; Bochko, A.V.; Dzhamarov, S.S.; Karpinos, D.M.; Karyuk, G.G.; Kolomiets, I.P.; Kurdyumov, A.V.; Pivovarov, M.S.; Frantsevich, I.N.; Yarosh, V.V.

1975-01-01

A mixture containing less than 50 percent of graphite-like boron nitride treated by a shock wave and highly defective wurtzite-like boron nitride obtained by a shock-wave method is compressed and heated at pressure and temperature values corresponding to the region of the phase diagram for boron nitride defined by the graphite-like compact modifications of boron nitride equilibrium line and the cubic wurtzite-like boron nitride equilibrium line. The resulting crystals of boron nitride exhibit a structure of wurtzite-like boron nitride or of both wurtzite-like and cubic boron nitride. The resulting material exhibits higher plasticity as compared with polycrystalline cubic boron nitride. Tools made of this compact polycrystalline material have a longer service life under impact loads in machining hardened steel and chilled iron. (U.S.)

Electronic structure of layered ferroelectric high-k titanate Pr2Ti2O7

Science.gov (United States)

Atuchin, V. V.; Gavrilova, T. A.; Grivel, J.-C.; Kesler, V. G.; Troitskaia, I. B.

2012-11-01

The spectroscopic parameters and electronic structure of binary titanate Pr2Ti2O7 have been studied by IR-, Raman and X-ray photoelectron spectroscopy (XPS) for the powder sample prepared by solid state synthesis. The spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Pr2Ti2O7 have been determined as αTi=872.8 and αO=1042.3 eV. Variations of cation-anion bond ionicity have been discussed using binding energy differences ΔTi=(BE O 1s-BE Ti 2p3/2)=71.6 eV and ΔPr=BE(Pr 3d5/2)-BE(O 1s)=403.8 eV as key parameters in comparison with those of other titanium- and praseodymium-bearing oxides.

Structural and optical properties of magnetron sputtered Mg{sub x}Zn{sub 1-x}O thin films

Energy Technology Data Exchange (ETDEWEB)

Kumar, Sanjeev; Gupte, Vinay; Sreenivas, K [Department of Physics and Astrophysics, University of Delhi, Delhi-110007 (India)

2006-04-05

Mg{sub x}Zn{sub 1-x}O (MZO) thin films prepared by an rf magnetron sputtering technique are reported. The films were grown at room temperature and at relatively low rf power of 50 W. MZO thin films were found to possess preferred c-axis orientation and exhibited hexagonal wurtzite structure of ZnO up to a Mg concentration of 42 mol%. A small variation in the c-axis lattice parameter of around 0.3% was observed with increasing Mg composition, showing the complete solubility of Mg in ZnO. The band gap of the MZO films in the wurtzite phase varied linearly with the Mg concentration and a maximum band gap {approx}4.19 eV was achieved at x = 0.42. The refractive indices of the MgO films were found to decrease with increasing Mg content. The observed optical dispersion data are in agreement with the single oscillator model. A photoluminescence study revealed a blue shift in the near band edge emission peak with increasing Mg content in the MZO films. The results show the potential of MZO films in various opto-electronic applications.

Influence of the precursors in the morphology, structure, vibrational order and optical gap of nano structured Zn O

Energy Technology Data Exchange (ETDEWEB)

Jurado, J. F.; Londono C, A.; Jurado L, F. F.; Romero S, J. D., E-mail: jfjurado@unal.edu.co [Universidad Nacional de Colombia, Laboratorio de Propiedades Termicas Dielectricas de Compositos, A. A. 127, Manizales (Colombia)

2014-07-01

The synthesis of Zn O by reaction in solid state from two precursor salts (zinc acetate and zinc sulfate), presented significant differences concerning morphology, structure, vibrational order and optical gap. As well as covering in the size of the compounds, a homogeneous distribution of nanoparticles of 21±3 nm and micro stars of 1.03±0.19 μm respectively. The Zn O showed a structural phase with a vibrational state of the hexagonal type (wurtzite). The variation in the morphology due to the precursor is attributed to the disorder within of lattice, which contributes to vibrational changes and is correlated to the degrees of freedom of molecules. Measurements of UV-Vis of nanoparticles displayed a band gap (E{sub g}) lower than the one reported for the bulk material. The structural characterization of the compounds was carried out by using a X-ray Bruker D8 Advance diffractometer. The vibrational order was assessed throughout micro-Raman with a monochromatic radiation source of 473 nm). (Author)

Structural evolution of self-assisted GaAs nanowires grown on Si(111)

Energy Technology Data Exchange (ETDEWEB)

Biermanns, Andreas; Davydok, Anton; Pietsch, Ullrich [University of Siegen, Solid State Physics Group, Walter-Flex-Str. 3, 57072 Siegen (Germany); Breuer, Steffen; Geelhaar, Lutz [Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, 10117 Berlin (Germany)

2011-04-15

GaAs nanowires are grown on Si(111) by self-assisted molecular beam epitaxy, and the ratio between wurtzite and zinc-blende phases is determined as function of nanowire length using asymmetric X-ray diffraction. We show that under the applied growth conditions, nanowires grow in both phases during the initial stage of growth, whereas the zinc-blende content increases with growth time and dominates in long nanowires. Compared to the zinc-blende units, the vertical lattice parameter of the wurtzite segments is 0.7% larger, as measured by the positions of respective diffraction peaks. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

International Nuclear Information System (INIS)

Araujo, Rafael B.; Almeida, J. S. de; Ferreira da Silva, A.

2013-01-01

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However, the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented

Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

International Nuclear Information System (INIS)

Kumar, Shalendra; Vats, Prashant; Gautam, S.; Gupta, V.P.; Verma, K.D.; Chae, K.H.; Hashim, Mohd; Choi, H.K.

2014-01-01

Highlights: • XRD, and HR-TEM results show the single phase nature of Ni doped ZnO nanoparticles. • dc magnetization results indicate the RT-FM in Ni doped ZnO nanoparticles. • Ni L 3,2 edge NEXAFS spectra infer that Ni ions are in +2 valence state. • O K edge NEXAFS spectra show that O vacancy increases with Ni doping in ZnO. - Abstract: We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L 3,2 -edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K-edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L 3,2 -edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior

Investigation of the near-surface structures of polar InN films by chemical-state-discriminated hard X-ray photoelectron diffraction

International Nuclear Information System (INIS)

Yang, A. L.; Yamashita, Y.; Kobata, M.; Yoshikawa, H.; Sakata, O.; Kobayashi, K.; Matsushita, T.; Píš, I.; Imura, M.; Yamaguchi, T.; Nanishi, Y.

2013-01-01

Near-surface structures of polar InN films were investigated by laboratory-based hard X-ray photoelectron diffraction (HXPD) with chemical-state-discrimination. HXPD patterns from In 3d 5/2 and N 1s core levels of the In-polar and N-polar InN films were different from each other and compared with the simulation results using a multiple-scattering cluster model. It was found that the near-surface structure of the In-polar InN film was close to the ideal wurtzite structure. On the other hand, on the N-polar InN film, defects-rich surface was formed. In addition, the existence of the In-polar domains was observed in the HXPD patterns.

High-pressure X-ray diffraction study of bulk- and nanocrystalline GaN

DEFF Research Database (Denmark)

Jorgensen, J.E.; Jakobsen, J.M.; Jiang, Jianzhong

2003-01-01

Bulk- and nanocrystalline GaN have been studied by high-pressure energy-dispersive X-ray diffraction. Pressure-induced structural phase transitions from the wurtzite to the NaCl phase were observed in both materials. The transition pressure was found to be 40 GPa for the bulk-crystalline GaN, while...... the wurtzite phase was retained up to 60 GPa in the case of nanocrystalline GaN. The bulk moduli for the wurtzite phases were determined to be 187 ( 7) and 319 ( 10) GPa for the bulk- and nanocrystalline phases, respectively, while the respective NaCl phases were found to have very similar bulk moduli [ 208...

Effect of Al dopants on the structural, optical and gas sensing properties of spray-deposited ZnO thin films

Energy Technology Data Exchange (ETDEWEB)

Prajapati, C.S. [Department of Physics, Motilal Nehru National Institute of Technology, Allahabad 211 004 (India); Kushwaha, Ajay [Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India); Sahay, P.P., E-mail: dr_ppsahay@rediffmail.com [Department of Physics, Motilal Nehru National Institute of Technology, Allahabad 211 004 (India)

2013-10-01

Undoped and Al-doped ZnO thin films were deposited on glass substrates by the spray pyrolysis method. The structural, morphological and optical properties of these films were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), UV–Vis spectroscopy, photoluminescence (PL) and photoconductivity (PC) measurements, respectively. XRD analyses confirm that the films are polycrystalline zinc oxide with the hexagonal wurtzite structure, and the crystallite size has been found to be in the range 20–40 nm. SEM and AFM analyses reveal that the films have continuous surface without visible holes or faulty zones, and the surface roughness decreases on Al doping. The Al-doped films have been found to be highly transparent (>85%) and show normal dispersion behavior in the wavelength range 450–700 nm. The doped films show only ultraviolet emission and are found to be highly photosensitive. Among all the films examined, at 300 °C the 1.0 at% Al-doped film shows the selective high response (98.2%) to 100 ppm acetone concentration over to methanol, ethanol, propan-2-ol, formaldehyde and hydrogen. - Highlights: • ZnO films possess hexagonal wurtzite structure with crystallite size: 20–40 nm. • On Al doping, the surface roughness decreases and optical transmission increases. • Al-doped films exhibit the normal dispersion behavior for (450–700 nm) wavelength. • All the films are photosensitive and the photocurrent enhances on Al doping. • 1 at% Al-doped films exhibit high sensitivity and selectivity to acetone at 300 °C.

Increase of thermal conductivity of uranium dioxide nuclear fuel pellets with beryllium oxide addition

International Nuclear Information System (INIS)

Camarano, D.M.; Mansur, F.A.; Santos, A.M.M. dos; Ferraz, W.B.

2016-01-01

The UO_2 fuel is one of the most used nuclear fuel in thermal reactors and has many advantages such as high melting point, chemical compatibility with cladding, etc. However, its thermal conductivity is relatively low, which leads to a premature degradation of the fuel pellets due to a high radial temperature gradient during reactor operation. An alternative to avoid this problem is to increase the thermal conductivity of the fuel pellets, by adding beryllium oxide (BeO). Pellets of UO_2 and UO_2-BeO were obtained from a homogenized mixture of powders of UO_2 and BeO, containing 2% and 3% by weight of BeO and sintering at 1750 °C for 3 h under H_2 atmosphere after uniaxial pressing at 400 MPa. The pellet densities were obtained by xylol penetration-immersion method and the thermal diffusivity, specific heat and thermal conductivity were determined according to ASTM E-1461 at room temperature (25 deg C) and 100 deg C. The thermal diffusivity measurements were carried out employing the laser flash method. The thermal conductivity obtained at 25 deg C showed an increase with the addition of 2% and 3% of BeO corresponding to 19% and 28%, respectively. As for the measurements carried out at 100 deg C, there was an increase in the thermal conductivity for the same BeO contents of 20% and 31%. These values as a percentage of increased conductivity were obtained in relation to the UO_2 pellets. (author)

Twinning in ZnO ceramics with Sb sub 2 O sub 3 additions

Energy Technology Data Exchange (ETDEWEB)

Senda, T. (Ministry of Transportation, Tokyo (Japan). Ship Research Inst.); Bradt, R.C. (Univ. of Nevada-Reno, Nevada (U.S.A.). Mackay School of Mines)

1991-09-01

A mechanism is proposed for the nucleation of ZnO growth twins which is based on the crystallography of the wurtzite and spinel structures. In this paper, possible twin origins from either phase transformation or a result of deformation are both rejected. It is concluded that the ZnO twins are growth twins which nucleate in the early stages of sintering and grain growth of the ceramic powder compacts. Consideration of the oxygen anion stacking layer sequences in the hexagonal ZnO wurtzite structure and the cubic Zn {sub 7} Sb {sub 2} O {sub 12} spinel structure suggests that the nuclei for the twins may form as embryos consisting of a faulted region of the spinel-oxygen anion layer stacking sequence. And then, the faulted layer sequence is created by the presence of the antimony oxide and its reaction with the ZnO. Further, the fact that the wurtzite structure is polar and the ZnO twins are inversion twins explains why there is only a single twin per grain, as multiple twins would result in the unfavorable structural configuration. 24 refs., 2 figs.

Shelf-life extension of refrigerated sea bass slices wrapped with fish protein isolate/fish skin gelatin-ZnO nanocomposite film incorporated with basil leaf essential oil.

Science.gov (United States)

Arfat, Yasir Ali; Benjakul, Soottawat; Vongkamjan, Kitiya; Sumpavapol, Punnanee; Yarnpakdee, Suthasinee

2015-10-01

Microbiological, chemical and sensory changes of sea bass slices wrapped with fish protein isolate (FPI)/fish skin gelatin (FSG) films incorporated with 3 % ZnO nanoparticles (ZnONP) (w/w, based on protein content) and 100 % basil leaf essential oil (BEO) (w/w, based on protein content) during storage of 12 days at 4 °C were investigated. Sea bass slices wrapped with FPI/FSG-ZnONP-BEO film had the lowest growth of psychrophilic bacteria, lactic acid bacteria and spoilage microorganisms including Pseudomonas , H2S-producing bacteria and Enterobacteriaceae throughout storage of 12 days in comparison with those wrapped with FPI/FSG-BEO, FPI/FSG-ZnONP, FPI/FSG film, polypropylene film (PP film) and the control (without wrapping), respectively (P < 0.05). Lowered increases in pH, total volatile base, peroxide value and TBARS value were found in FPI/FSG-ZnO-BEO film wrapped samples, compared with others (P < 0.05). Sensory evaluation revealed that shelf-life of sea bass slices was longest for samples wrapped with FPI/FSG-ZnONP-BEO film (12 days), as compared to the control (6 days) (P < 0.05).

Lg = 100 nm In0.7Ga0.3As quantum well metal-oxide semiconductor field-effect transistors with atomic layer deposited beryllium oxide as interfacial layer

International Nuclear Information System (INIS)

Koh, D.; Kwon, H. M.; Kim, T.-W.; Veksler, D.; Gilmer, D.; Kirsch, P. D.; Kim, D.-H.; Hudnall, Todd W.; Bielawski, Christopher W.; Maszara, W.; Banerjee, S. K.

2014-01-01

In this study, we have fabricated nanometer-scale channel length quantum-well (QW) metal-oxide-semiconductor field effect transistors (MOSFETs) incorporating beryllium oxide (BeO) as an interfacial layer. BeO has high thermal stability, excellent electrical insulating characteristics, and a large band-gap, which make it an attractive candidate for use as a gate dielectric in making MOSFETs. BeO can also act as a good diffusion barrier to oxygen owing to its small atomic bonding length. In this work, we have fabricated In 0.53 Ga 0.47 As MOS capacitors with BeO and Al 2 O 3 and compared their electrical characteristics. As interface passivation layer, BeO/HfO 2 bilayer gate stack presented effective oxide thickness less 1 nm. Furthermore, we have demonstrated In 0.7 Ga 0.3 As QW MOSFETs with a BeO/HfO 2 dielectric, showing a sub-threshold slope of 100 mV/dec, and a transconductance (g m,max ) of 1.1 mS/μm, while displaying low values of gate leakage current. These results highlight the potential of atomic layer deposited BeO for use as a gate dielectric or interface passivation layer for III–V MOSFETs at the 7 nm technology node and/or beyond

Value and Anisotropy of the Electron and Hole Mass in Pure Wurtzite InP Nanowires.

Science.gov (United States)

Tedeschi, D; De Luca, M; Granados Del Águila, A; Gao, Q; Ambrosio, G; Capizzi, M; Tan, H H; Christianen, P C M; Jagadish, C; Polimeni, A

2016-10-12

The effective mass of electrons and holes in semiconductors is pivotal in determining the dynamics of carriers and their confinement energy in nanostructured materials. Surprisingly, this quantity is still unknown in wurtzite (WZ) nanowires (NWs) made of III-V compounds (e.g., GaAs, InAs, GaP, InP), where the WZ phase has no bulk counterpart. Here, we investigate the magneto-optical properties of InP WZ NWs grown by selective-area epitaxy that provides perfectly ordered NWs featuring high-crystalline quality. The combined analysis of the energy of free exciton states and impurity levels under magnetic field (B up to 29 T) allows us to disentangle the dynamics of oppositely charged carriers from the Coulomb interaction and thus to determine the values of the electron and hole effective mass. By application of B⃗ along different crystallographic directions, we also assess the dependence of the transport properties with respect to the NW growth axis (namely, the WZ ĉ axis). The effective mass of electrons along ĉ is m e ∥ = (0.078 ± 0.002) m 0 (m 0 is the electron mass in vacuum) and perpendicular to ĉ is m e ⊥ = (0.093 ± 0.001) m 0 , resulting in a 20% mass anisotropy. Holes exhibit a much larger (∼320%) and opposite mass anisotropy with their effective mass along and perpendicular to ĉ equal to m h ∥ = (0.81 ± 0.18) m 0 and m h ⊥ = (0.250 ± 0.016) m 0 , respectively. While no full consensus is found with current theoretical results on WZ InP, our findings show trends remarkably similar to the experimental data available in WZ bulk materials, such as InN, GaN, and ZnO.

Structure of AlN films deposited by magnetron sputtering method

Directory of Open Access Journals (Sweden)

Nowakowska-Langier K.

2015-09-01

Full Text Available AlN films on a Si substrate were synthesized by magnetron sputtering method. A dual magnetron system operating in AC mode was used in the experiment. Processes of synthesis were carried out in the atmosphere of a mixture of Ar/N2. Morphology and phase structure of the AlN films were investigated at different pressures. Structural characterizations were performed by means of SEM and X-ray diffraction methods. Our results show that the use of magnetron sputtering method in a dual magnetron sputtering system is an effective way to produce AlN layers which are characterized by a good adhesion to the silicon substrate. The morphology of the films is strongly dependent on the Ar/N2 gas mixture pressure. An increase of the mixture pressure is accompanied by a columnar growth of the layers. The films obtained at the pressure below 1 Pa are characterized by finer and compacter structure. The AlN films are characterized by a polycrystalline hexagonal (wurtzite structure in which the crystallographic orientation depends on the gas mixture pressure.

Rational Basis for the Use of Bergamot Essential Oil in Complementary Medicine to Treat Chronic Pain.

Science.gov (United States)

Rombolà, L; Amantea, D; Russo, R; Adornetto, A; Berliocchi, L; Tridico, L; Corasaniti, M T; Sakurada, S; Sakurada, T; Bagetta, G; Morrone, L A

2016-01-01

In complementary medicine, aromatherapy uses essential oils to improve agitation and aggression observed in dementia, mood, depression, anxiety and chronic pain. Preclinical research studies have reported that the essential oil obtained from bergamot (BEO) fruit (Citrus bergamia, Risso) modifies normal and pathological synaptic plasticity implicated, for instance, in nociceptive and neuropathic pain. Interestingly, recent results indicated that BEO modulates sensitive perception of pain in different models of nociceptive, inflammatory and neuropathic pain modulating endogenous systems. Thus, local administration of BEO inhibited the nociceptive behavioral effect induced by intraplantar injection of capsaicin or formalin in mice. Similar effects were observed with linalool and linalyl acetate, major volatile components of the phytocomplex, Pharmacological studies showed that the latter effects are reversed by local or systemic pretreatment with the opioid antagonist naloxone hydrochloride alike with naloxone methiodide, high affinity peripheral μ-opioid receptor antagonist. These results and the synergistic effect observed following systemic or intrathecal injection of an inactive dose of morphine with BEO or linalool indicated an activation of peripheral opioid system. Recently, in neuropathic pain models systemic or local administration of BEO or linalool induced antiallodynic effects. In particular, in partial sciatic nerve ligation (PSNL) model, intraplantar injection of the phytocomplex or linalool in the ipsilateral hindpaw, but not in the contralateral, reduced PSNL-induced extracellularsignal- regulated kinase (ERK) activation and mechanical allodynia. In neuropathic pain high doses of morphine are needed to reduce pain. Interestingly, combination of inactive doses of BEO or linalool with a low dose of morphine induced antiallodynic effects in mice. Peripheral cannabinoid and opioid systems appear to be involved in the antinociception produced by

Structural and Optical Properties of ZnO Thin Film Prepared by Oxidation of Zn Metal Powders

International Nuclear Information System (INIS)

Hassan, N.K.; Hashim, M.R.

2013-01-01

High quality ZnO nano structures have been fabricated at room temperature by a simple vacuum thermal evaporator from metallic Zn powders (99.999 % purity) on a silicon (100) substrate. The Zn thin films were then transferred into a thermal tube furnace for oxidation at 700 degree Celsius for different time durations. Time was found to be a critical factor in the synthesis. This was followed by characterization of their morphological, structural and optical properties. The morphology of the grown ZnO nano structures exhibited several large grains, which increased gradually with increasing oxidation time. The crystallinity of the grown nano structures was investigated using X-ray diffraction, revealing that the synthesized ZnO was in hexagonal wurtzite phase. The photoluminescence (PL) spectra of the fabricated ZnO nano structures showed high intensity peak in the UV region due to near-band-edge (NBE) emission in which the structures oxidized for 30 min showing highest intensity. (author)

The structural, electrical and optical properties of Mg-doped ZnO with different interstitial Mg concentration

Energy Technology Data Exchange (ETDEWEB)

Hu, Yonghong, E-mail: hchyh@njust.edu.cn [School of Nuclear Technology and Chemistry & Biology, Hubei University of Science and Technology, Xianning 437100 (China); Institute of Optoelectronics & Nanomaterials, College of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Zeng, Haibo [Institute of Optoelectronics & Nanomaterials, College of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Du, Jifu [School of Nuclear Technology and Chemistry & Biology, Hubei University of Science and Technology, Xianning 437100 (China); Hu, Ziyu [Beijing Computational Science Research Center, Beijing 100084 (China); Zhang, Shengli [Institute of Optoelectronics & Nanomaterials, College of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China)

2016-10-01

Through first principle calculations, we studied the structural, electronic and optical properties of ZnO doped by interstitial Mg. With the increase of Mg content (x), the derivations of lattice parameters from the wurtzite ZnO become more and more significant. The Mg-doped ZnO with x below 15.79% is found to be n-type semiconductor. The minimum of energy band gap and light transmittance in high energy region (7.5–25 eV) decrease while the conductivity and refractive index increase with increasing x. Further increasing x up to 20%, the Mg-doped ZnO is found to be direct-band-gap semiconductor with great structural derivation from wurtzite phase. The light transmittance increases while the refractive index decreases with the increase of x due to the change of geometry and electronic structure. So, it’s concluded that the electronic and optical properties of ZnO doped by interstitial Mg may be greatly influenced by Mg content. - Graphical abstract: The minimum of energy gap decreases while the corresponding relative number of electrons into the conduction bands increases when the interstitial Mg content x in Mg-doped ZnO increases (0 ≤ x ≤ 15.79%). - Highlights: • The energy band gap decreases with the increase of interstitial Mg content from 5.88% to 15.79%. • The conductivity increases with the increase of interstitial Mg content from 5.88% to 15.79%. • The Mg{sub x}Zn{sub 1-x}O (interstitial Mg content x= 20%) is found to be a direct-band-gap semiconductor. • The light transmittance decreases with the increase of interstitial Mg content from 5.88% to 15.79%. • The refractive index increases with the increase of interstitial Mg content from 5.88% to 15.79%.

Structural and optical properties of CdSe nanosheets

Science.gov (United States)

Solanki, Rekha Garg; Rajaram, P.; Arora, Aman

2018-04-01

Nanosheets of CdSe have been synthesized using a solvothermal route using citric acid as an additive. It is found that the citric acid effectively controls the structural and optical properties of CdSe nanostructures. XRD studies confirm the formation of hexagonal wurtzite phase of CdSe. The FESEM micrographs show that the obtained CdSe nanocrystals are in the form of very thin sheets (nanosheets). Optical absorption studies as well as Photoluminescence spectra show that the optical gap is around 1.76 eV which is close to the reported bulk value of 1.74 eV. The prepared CdSe nanosheets because of large surface area may be useful for catalytic activities in medicine, biotechnology and environmental chemistry and in biomedical imaging for in vitro detection of a breast cancer cells.

First principles study of structural and electronic properties of different phases of boron nitride

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, 84156 Isfahan (Iran, Islamic Republic of)

2007-11-15

A theoretical study of structural and electronic properties of the four phases of BN (zincblende, wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full potential (linear) augmented plane wave plus local orbitals (APW+lo) method based on the density functional theory (DFT) as employed in WIEN2k code. Using the local density approximation (LDA) and generalized gradient approximation (GGA-PBE) for the exchange correlation energy functional, we have calculated lattice parameters, bulk modulus, its pressure derivative and cohesive energy. In order to calculate electronic band structure, another form of the generalized gradient approximation proposed by Engel and Vosko (GGA-EV) has been employed along with LDA and GGA-PBE. It is found that all the three approximations exhibit similar band structure qualitatively. However, GGA-EV gives energy band gap values closer to the measured data. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.

Seed-mediated direct growth of CdSe nanoclusters on substrates

International Nuclear Information System (INIS)

Pan Shangke; Ebrahim, Shaker; Soliman, Moataz; Qiao Qiquan

2013-01-01

Different shapes of CdSe nanostructures were obtained by hydrothermal method with varied Se sources and buffer layers. Hexagonal nanoparticles of CdSe with Wurtzite structure were synthesized from Se powder resource, while CdSe nanoclusters with Wurtzite structure were grown from Na 2 SeO 3 aqueous solution resources at 165 °C using cetyltrimethylammonium bromide as surfactant. Using ZnO nanoparticles as a seed layer, CdSe nanostructures only partially covered the indium tin oxide (ITO) substrates. With ZnO/CdSe quantum dots composite seed layer, CdSe nanostructures fully covered the ITO substrates.

Green synthesis of ZnO nanoparticles by Aspalathus linearis: Structural & optical properties

International Nuclear Information System (INIS)

Diallo, A.; Ngom, B.D.; Park, E.; Maaza, M.

2015-01-01

This contribution reports for the 1st time on the synthesis and the main physical properties of ZnO nanoparticles synthesized by an entirely green physical-chemistral process using Aspalathus linearis's natural extract as an efficient reduction/oxidizing agent. Their structural and optical properties by electron microscopy, X-rays diffraction, Raman and X-rays photoemission spectroscopies as well as room temperature photoluminescence are reported. - Highlights: • 1st time report on synthesis of ZnO nanoparticles by a green process via Aspalathus linearis extract. • A. linearis's natural extract was used as an effective reduction/oxidizing agent. • Wurtzite nature of ZnO nanoparticles was confirmed via XRD, Raman, XPS and PL

Green synthesis of ZnO nanoparticles by Aspalathus linearis: Structural & optical properties

Energy Technology Data Exchange (ETDEWEB)

Diallo, A.; Ngom, B.D. [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk Ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, PO Box 722, Somerset West, Western Cape (South Africa); Park, E. [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk Ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, PO Box 722, Somerset West, Western Cape (South Africa); Nelson Mandela African Institute for Science & Technology, Arusha (Tanzania, United Republic of); Maaza, M., E-mail: Maaza@tlabs.ac.za [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk Ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, PO Box 722, Somerset West, Western Cape (South Africa)

2015-10-15

This contribution reports for the 1st time on the synthesis and the main physical properties of ZnO nanoparticles synthesized by an entirely green physical-chemistral process using Aspalathus linearis's natural extract as an efficient reduction/oxidizing agent. Their structural and optical properties by electron microscopy, X-rays diffraction, Raman and X-rays photoemission spectroscopies as well as room temperature photoluminescence are reported. - Highlights: • 1st time report on synthesis of ZnO nanoparticles by a green process via Aspalathus linearis extract. • A. linearis's natural extract was used as an effective reduction/oxidizing agent. • Wurtzite nature of ZnO nanoparticles was confirmed via XRD, Raman, XPS and PL.

Wurtzite gallium phosphide has a direct-band gap

NARCIS (Netherlands)

Assali, S.; Zardo, I.; Plissard, S.; Verheijen, M.A.; Haverkort, J.E.M.; Bakkers, E.P.A.M.

2013-01-01

Gallium Phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the emission efficiency. We report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong

Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis

Energy Technology Data Exchange (ETDEWEB)

Masadeh, A S; Bozin, E S; Farrow, C L; Paglia, G; Juhas, P; Billinge, S J. L.; Karkamkar, A; Kanatzidis, M G [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824-1116 (United States); Department of Chemistry, Michigan State University, East Lansing, Michigan 48824-1116 (United States)

2007-09-15

The size-dependent structure of CdSe nanoparticles, with diameters ranging from 2 to 4 nm, has been studied using the atomic pair distribution function (PDF) method. The core structure of the measured CdSe nanoparticles can be described in terms of the wurtzite atomic structure with extensive stacking faults. The density of faults in the nanoparticles is {approx}50%. The diameter of the core region was extracted directly from the PDF data and is in good agreement with the diameter obtained from standard characterization methods, suggesting that there is little surface amorphous region. A compressive strain was measured in the Cd-Se bond length that increases with decreasing particle size being 0.5% with respect to bulk CdSe for the 2 nm diameter particles. This study demonstrates the size-dependent quantitative structural information that can be obtained even from very small nanoparticles using the PDF approach.

European Fusion Programme. ITER task T23: Beryllium characterisation. Progress report. Tensile tests on neutron irradiated and reference beryllium

International Nuclear Information System (INIS)

Moons, F.

1996-02-01

As part of the European Technology Fusion Programme, the irradiation embrittlement characteristics of the more ductile and isotopic grades of beryllium manufactured by Brush Wellman has been investigated using modern powder production and consolidation techniques . This study was initiated in support of the development and evaluation of beryllium as a neutron multiplier for the solid breeder blanket design concepts proposed for a DEMO fusion power reactor. Four different species of beryllium: S-200 F (vacuum hot pressed, 1.2 wt% BeO), S-200FH (hot isostatic pressed, 0.9 wt% BeO), S-65 (vacuum hot pressed, 0.6 wt% BeO), S-65H (hot isostatic pressed, 0.5 wt% BeO) have been compared. Three batches of the beryllium have been investigated, a neutron batch, a thermal control batch and a reference batch. Neutron irradiation has been performed at temperatures between 175 and 605 degrees Celsius up to a neutron fluence of 2.1 10 25 n.m -2 (E> 1 MeV) or 750 appm He. The results of the tensile tests are summarized

Neuropharmacology of the essential oil of bergamot.

Science.gov (United States)

Bagetta, Giacinto; Morrone, Luigi Antonio; Rombolà, Laura; Amantea, Diana; Russo, Rossella; Berliocchi, Laura; Sakurada, Shinobu; Sakurada, Tsukasa; Rotiroti, Domenicantonio; Corasaniti, Maria Tiziana

2010-09-01

Bergamot (Citrus bergamia, Risso) is a fruit most knowledgeable for its essential oil (BEO) used in aromatherapy to minimize symptoms of stress-induced anxiety and mild mood disorders and cancer pain though the rational basis for such applications awaits to be discovered. The behavioural and EEG spectrum power effects of BEO correlate well with its exocytotic and carrier-mediated release of discrete amino acids endowed with neurotransmitter function in the mammalian hippocampus supporting the deduction that BEO is able to interfere with normal and pathological synaptic plasticity. The observed neuroprotection in the course of experimental brain ischemia and pain does support this view. In conclusion, the data yielded so far contribute to our understanding of the mode of action of this phytocomplex on nerve tissue under normal and pathological experimental conditions and provide a rational basis for the practical use of BEO in complementary medicine. The opening of a wide venue for future research and translation into clinical settings is also envisaged. Copyright (c) 2010 Elsevier B.V. All rights reserved.

Hydrostatic Pressure and Built-In Electric Field Effects on the Donor Impurity States in Cylindrical Wurtzite GaN/AlxGa1−xN Quantum Rings

Directory of Open Access Journals (Sweden)

Guangxin Wang

2015-01-01

Full Text Available Within the framework of the effective mass approximation, the ground-state binding energy of a hydrogenic impurity is investigated in cylindrical wurtzite GaN/AlxGa1-xN strained quantum ring (QR by means of a variational approach, considering the influence of the applied hydrostatic pressure along the QR growth direction and the strong built-in electric field (BEF due to the piezoelectricity and spontaneous polarization. Numerical results show that the donor binding energy for a central impurity increases inchmeal firstly as the QR radial thickness (ΔR decreases gradually and then begins to drop quickly. In addition, the donor binding energy is an increasing (a decreasing function of the inner radius (height. It is also found that the donor binding energy increases almost linearly with the increment of the applied hydrostatic pressure. Moreover, we also found that impurity positions have an important influence on the donor binding energy. The physical reasons have been analyzed in detail.

Growth and properties of low-dimensional III-V semiconductor nanowire heterostructures

Energy Technology Data Exchange (ETDEWEB)

Heiss, Martin

2010-08-25

symmetry from cubic zinc-blende to hexagonal wurtzite structure, while the chemical composition of the material remains constant. The GaAs nanowires synthesized with the Au-free technique can be grown under conditions where a statistical wurtzite/zinc-blende polytypism occurs. A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is developed in order to characterize the resulting statistically distributed quantum heterostructures. Nanowires consisting of {approx}100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are studied by photoluminescence spectroscopy and Transmission Electron Microscopy. The photoluminescence of wurtzite GaAs is found to be consistent with a bulk wurtzite band gap of 1.50 eV, slightly smaller compared to the zinc-blende GaAs band gap. In the polytypic nanowires, it is shown that the regions that are predominantly composed of either zinc-blende or wurtzite phase show photoluminescence emission close to the according bulk band gaps, while regions composed of a non periodic superlattice of wurtzite and zinc-blende phases exhibit a redshift of the photoluminescence spectra as low as 1.455 eV. The dimensions of the quantum heterostructures are correlated with the light emission, allowing us to estimate the band offsets of {delta}E{sub CB}=53{+-}20 meV and {delta}E{sub VB}=76{+-}12 meV between the two crystalline phases. These results are in excellent agreement with recent theoretical band structure calculations. (orig.)

Characterization of structural and electrical properties of ZnO tetrapods

Science.gov (United States)

Gu, Yu-Dong; Mai, Wen-Jie; Jiang, Peng

2011-12-01

ZnO tetrapods were synthesized by a typical thermal vapor-solid deposition method in a horizontal tube furnace. Structural characterization was carried out by transmission electron microscopy (TEM) and select-area electron diffraction (SAED), which shows the presence of zinc blende nucleus in the center of tetrapods while the four branches taking hexagonal wurtzite structure. The electrical transport property of ZnO tetrapods was investigated through an in-situ nanoprobe system. The three branches of a tetrapod serve as source, drain, and "gate", respectively; while the fourth branch pointing upward works as the force trigger by vertically applying external force downward. The conductivity of each branch of ZnO-tetrapods increases 3-4 times under pressure. In such situation, the electrical current through the branches of ZnO tetrapods can be tuned by external force, and therefore a simple force sensor based on ZnO tetrapods has been demonstrated for the first time.

Physical and biophysical assessment of highly fluorescent, magnetic quantum dots of a wurtzite-phase manganese selenide system

Science.gov (United States)

Sarma, Runjun; Das, Queen; Hussain, Anowar; Ramteke, Anand; Choudhury, Amarjyoti; Mohanta, Dambarudhar

2014-07-01

Combining fluorescence and magnetic features in a non-iron based, select type of quantum dots (QDs) can have immense value in cellular imaging, tagging and other nano-bio interface applications, including targeted drug delivery. Herein, we report on the colloidal synthesis and physical and biophysical assessment of wurtzite-type manganese selenide (MnSe) QDs in cell culture media. Aiming to provide a suitable colloidal system of biological relevance, different concentrations of reactants and ligands (e.g., thioglycolic acid, TGA) have been considered. The average size of the QDs is ˜7 nm, which exhibited a quantum yield of ˜75% as compared to rhodamine 6 G dye®. As revealed from time-resolved photoluminescence (TR-PL) response, the near band edge emission followed a bi-exponential decay feature with characteristic times of ˜0.64 ns and 3.04 ns. At room temperature, the QDs were found to exhibit paramagnetic features with coercivity and remanence impelled by TGA concentrations. With BSA as a dispersing agent, the QDs showed an improved optical stability in Dulbecco’s Modified Eagle Media® (DMEM) and Minimum Essential Media® (MEM), as compared to the Roswell Park Memorial Institute® (RPMI-1640) media. Finally, the cell viability of lymphocytes was found to be strongly influenced by the concentration of MnSe QDs, and had a safe limit upto 0.5 μM. With BSA inclusion in cell media, the cellular uptake of MnSe QDs was observed to be more prominent, as revealed from fluorescence imaging. The fabrication of water soluble, nontoxic MnSe QDs would open up an alternative strategy in nanobiotechnology, while preserving their luminescent and magnetic properties intact.

Exciting imperfection. Real-structure effects in magnesium-, cadmium-, and zinc-oxide

Energy Technology Data Exchange (ETDEWEB)

Schleife, Andre

2010-07-01

We employ recent ab-initio methods and theoretical spectroscopy techniques that rely on heavy numerical calculations to describe electronic excitations in non-ideal crystals of three group-II oxides. We study the ideal equilibrium polymorphs of these oxides, for gaining a thorough understanding as well as the necessary confidence in our approaches to generalize and apply them to the electronic excitations in imperfect crystals. As such imperfections we take the influence of strain, the alloying of the different oxides, an intrinsic point defect, and free electrons in the lowest conduction band into account. We employ the DFT results as input in order to compute quasiparticle electronic structures, which are in good agreement with experimental findings. According to Hedin's equations for interacting electrons, the electron-hole interaction is taken into account by solving a Bethe-Salpeter equation for the polarization function. Thereafter the equilibrium polymorphs of ideal bulk MgO, ZnO, and CdO and investigates the structure of their valence and conduction bands are described. We present densities of states and effective masses, as well as natural band discontinuities. Furthermore, our description of the dielectric function, which takes excitonic effects into account, enables us to derive the electron-energy loss function. The influence of uniaxial and biaxial strain on the ordering of the valence bands in ZnO is investigated. In addition, we explore the electronic band structure of the non-equilibrium wurtzite structures of MgO and CdO. We predict valence-band splittings and band gaps as they might occur at interfaces of Mgo or CdO with ZnO substrates. Thereafter we study pseudobinary alloys by means of a cluster expansion method. Due to the different crystal structures of the respective oxides, i.e. rocksalt and wurtzite, the description of their heterostructural combination has to be achieved. The electronic and optical properties of the group-II oxide

Exciting imperfection. Real-structure effects in magnesium-, cadmium-, and zinc-oxide

International Nuclear Information System (INIS)

Schleife, Andre

2010-01-01

We employ recent ab-initio methods and theoretical spectroscopy techniques that rely on heavy numerical calculations to describe electronic excitations in non-ideal crystals of three group-II oxides. We study the ideal equilibrium polymorphs of these oxides, for gaining a thorough understanding as well as the necessary confidence in our approaches to generalize and apply them to the electronic excitations in imperfect crystals. As such imperfections we take the influence of strain, the alloying of the different oxides, an intrinsic point defect, and free electrons in the lowest conduction band into account. We employ the DFT results as input in order to compute quasiparticle electronic structures, which are in good agreement with experimental findings. According to Hedin's equations for interacting electrons, the electron-hole interaction is taken into account by solving a Bethe-Salpeter equation for the polarization function. Thereafter the equilibrium polymorphs of ideal bulk MgO, ZnO, and CdO and investigates the structure of their valence and conduction bands are described. We present densities of states and effective masses, as well as natural band discontinuities. Furthermore, our description of the dielectric function, which takes excitonic effects into account, enables us to derive the electron-energy loss function. The influence of uniaxial and biaxial strain on the ordering of the valence bands in ZnO is investigated. In addition, we explore the electronic band structure of the non-equilibrium wurtzite structures of MgO and CdO. We predict valence-band splittings and band gaps as they might occur at interfaces of Mgo or CdO with ZnO substrates. Thereafter we study pseudobinary alloys by means of a cluster expansion method. Due to the different crystal structures of the respective oxides, i.e. rocksalt and wurtzite, the description of their heterostructural combination has to be achieved. The electronic and optical properties of the group-II oxide alloys

Effect of Cu-Dopant on the Structural, Magnetic and Electrical Properties of ZnO

Science.gov (United States)

Aryanto, D.; Kurniawan, C.; Subhan, A.; Sudiro, T.; Sebayang, P.; Ginting, M.; Siregar, S. M. K.; Nasruddin, M. N.

2017-05-01

Zn1- x Cu x O (x = 0, 2, 3, and 4 at.%) was synthesized by using solid-state reaction technique. The ZnO and CuO powders were mixed and then milled by using high-speed shaker mill. The influence of Cu dopants on the structure, magnetic, and electrical properties was investigated by using XRD, VSM, and I-V and C-V measurements. The XRD analysis showed that the Zn1- x Cu x O had hexagonal wurtzite polycrystalline. The diffraction intensity decreased and the peak position shifted directly to a higher 2θ angle with increasing the dopant concentration. Furthermore, the lattice parameters decreased when the ZnO was doped with x = 0.04, which indicated that the crystal structure changed. The increase of Cu dopants was believed to affect the magnetic and electrical properties of ZnO.

Structural and plasmonic properties of noble metal doped ZnO nanomaterials

Science.gov (United States)

Pathak, Trilok K.; Swart, H. C.; Kroon, R. E.

2018-04-01

Noble metal doped ZnO has been synthesized by the combustion method and the effect of different metals (Ag, Au, Pd) on the structural, morphological, optical, photoluminescence and localized surface plasmon resonance (LSPR) properties has been investigated. X-ray diffraction analysis revealed that the ZnO had a hexagonal wurtzite structure and the crystallite sizes were affected by the doping. The formation of noble metal nanoparticles (NPs) was investigated using transmission electron microscopy and diffuse reflectance spectra. The LSPR of the metallic NPs was predicted using Mie theory calculations. The absorption spectra were calculated using the Kubelka-Munk function and the optical bandgap varied from 3.06 to 3.18 eV for the different doping materials. The experimental results suggest that the origin of enhanced emission was due to direct interaction between the laser photons and the noble material NPs which in turn leads to photoemission transfer of electrons from the noble metals NPs to the conduction band of ZnO.

Structural, magnetic and electronic structure properties of Co doped ZnO nanoparticles

International Nuclear Information System (INIS)

Kumar, Shalendra; Song, T.K.; Gautam, Sanjeev; Chae, K.H.; Kim, S.S.; Jang, K.W.

2015-01-01

Highlights: • XRD and HR-TEM results show the single phase nature of Co doped ZnO nanoparticles. • XMCD and dc magnetization results indicate the RT-FM in Co doped ZnO nanoparticles. • Co L 3,2 NEXAFS spectra infer that Co ions are in 2+ valence state. • O K edge NEXAFS spectra show that O vacancy increases with Co doping in ZnO. - Abstract: We reported structural, magnetic and electronic structure studies of Co doped ZnO nanoparticles. Doping of Co ions in ZnO host matrix has been studied and confirmed using various methods; such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), energy dispersed X-ray (EDX), high resolution transmission electron microscopy (HR-TEM), Fourier transform infrared spectroscopy (FT-IR), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, magnetic hysteresis loop measurements and X-ray magnetic circular dichroism (XMCD). From the XRD and HR-TEM results, it is observed that Co doped ZnO nanoparticles have single phase nature with wurtzite structure and exclude the possibility of secondary phase formation. FE-SEM and TEM micrographs show that pure and Co doped nanoparticles are nearly spherical in shape. O K edge NEXAFS spectra indicate that O vacancies increase with Co doping. The Co L 3,2 edge NEXAFS spectra revealed that Co ions are in 2+ valence state. DC magnetization hysteresis loops and XMCD results clearly showed the intrinsic origin of temperature ferromagnetism in Co doped ZnO nanoparticles

Enhanced Piezoelectric Response of AlN via CrN Alloying

Energy Technology Data Exchange (ETDEWEB)

Manna, Sukriti; Talley, Kevin R.; Gorai, Prashun; Mangum, John; Zakutayev, Andriy; Brennecka, Geoff L.; Stevanović, Vladan; Ciobanu, Cristian V.

2018-03-01

Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite lattice. We report on density functional theory calculations of structure and properties of the CrxAl1-xN system for Cr concentrations ranging from zero to beyond the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in CrxAl1-xN alloys is the increase of the internal parameter u of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we find that CrxAl1-xN has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that CrxAl1-xN is a viable piezoelectric material whose properties can be tuned via Cr composition. We support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus d33 is approximately 4 times larger than that of pure AlN. This finding, combined with the relative ease of synthesis under nonequilibrium conditions, may position CrxAl1-xN as a prime piezoelectric material for applications such as resonators and acoustic wave generators.

Enhanced Piezoelectric Response of AlN via CrN Alloying

Science.gov (United States)

Manna, Sukriti; Talley, Kevin R.; Gorai, Prashun; Mangum, John; Zakutayev, Andriy; Brennecka, Geoff L.; Stevanović, Vladan; Ciobanu, Cristian V.

2018-03-01

Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite lattice. We report on density functional theory calculations of structure and properties of the Crx Al1 -x N system for Cr concentrations ranging from zero to beyond the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in Crx Al1 -x N alloys is the increase of the internal parameter u of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we find that Crx Al1 -x N has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that Crx Al1 -x N is a viable piezoelectric material whose properties can be tuned via Cr composition. We support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus d33 is approximately 4 times larger than that of pure AlN. This finding, combined with the relative ease of synthesis under nonequilibrium conditions, may position Crx Al1 -x N as a prime piezoelectric material for applications such as resonators and acoustic wave generators.

Extended x-ray absorption fine structure in Ga1-xMnxN/SiC films with high Mn content

Science.gov (United States)

Sancho-Juan, O.; Martínez-Criado, O.; Cantarero, A.; Garro, N.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.; Ploog, K.

2011-05-01

In this study, the local atomic structure of highly homogeneous Ga1-xMnxN alloy films (0.03structure measurements. From the curve fitting, the structural parameters corresponding to the first two atomic shells surrounding both Ga and Mn atoms are reported. In the Ga1-xMnxN films, grown by molecular beam epitaxy, the Mn atoms are in tetrahedral configuration, independent of the Mn concentration; that is, they are in a substitutional site, MnGa, in the wurtzite structure. A small increase in the interatomic distances has been found with increasing Mn content. The Debye-Waller factor does not show a significant trend as Mn content increases, which suggests the presence of short-range disorder in the GaN lattice. Ab initio calculations of the structural parameter for two different Mn concentrations are consistent with the experimental results.

Electronic structure of layered ferroelectric high-k titanate Pr{sub 2}Ti{sub 2}O{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Atuchin, V.V., E-mail: atuchin@thermo.isp.nsc.ru [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Gavrilova, T.A. [Laboratory of Nanodiagnostics and Nanolithography, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Grivel, J.-C. [Materials Research Division, National Laboratory for Sustainable Energy, Technical University of Denmark, Frederiksborgvej 399, DK-4000, Roskilde (Denmark); Kesler, V.G. [Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Troitskaia, I.B. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

2012-11-15

The spectroscopic parameters and electronic structure of binary titanate Pr{sub 2}Ti{sub 2}O{sub 7} have been studied by IR-, Raman and X-ray photoelectron spectroscopy (XPS) for the powder sample prepared by solid state synthesis. The spectral features of valence band and all constituent element core levels have been considered. The Auger parameters of titanium and oxygen in Pr{sub 2}Ti{sub 2}O{sub 7} have been determined as {alpha}{sub Ti}=872.8 and {alpha}{sub O}=1042.3 eV. Variations of cation-anion bond ionicity have been discussed using binding energy differences {Delta}{sub Ti}=(BE O 1s-BE Ti 2p{sub 3/2})=71.6 eV and {Delta}{sub Pr}=BE(Pr 3d{sub 5/2})-BE(O 1s)=403.8 eV as key parameters in comparison with those of other titanium- and praseodymium-bearing oxides. Highlights: Black-Right-Pointing-Pointer Solid state synthesis of polar titanate Pr{sub 2}Ti{sub 2}O{sub 7}. Black-Right-Pointing-Pointer Structural and spectroscopic properties and electronic structure determination. Black-Right-Pointing-Pointer Ti-O and Pr-O bonding analysis using Ti 2p{sub 3/2}, Pr 3d{sub 5/2} and O 1s core levels.

Structural, Optical, and Vibrational Properties of ZnO Microrods Deposited on Silicon Substrate

Science.gov (United States)

Lahlouh, Bashar I.; Ikhmayies, Shadia J.; Juwhari, Hassan K.

2018-03-01

Zinc oxide (ZnO) microrod films deposited by spray pyrolysis on silicon substrate at 350 ± 5°C have been studied and evaluated, and compared with thin films deposited by electron beam to confirm the identity of the studied samples. The films were characterized using different techniques. The microrod structure was studied and confirmed by scanning electron microscopy. Fourier-transform infrared (FTIR) spectroscopy and x-ray diffraction analysis confirmed successful deposition of ZnO thin films with the expected wurtzite structure. Reflectance data showed a substantial drop across the whole studied wavelength range. The photoluminescence (PL) spectra of the studied samples showed a peak at ˜ 360 nm, representing a signature of ZnO. The shift in the PL peak position is due to defects and other species present in the films, as confirmed by FTIR and energy-dispersive x-ray spectroscopy results.

Anomalous phase transition of InN nanowires under high pressure

International Nuclear Information System (INIS)

Tang Shun-Xi; Zhu Hong-Yang; Jiang Jun-Ru; Wu Xiao-Xin; Dong Yun-Xuan; Zhang Jian; Cui Qi-Liang; Yang Da-Peng

2015-01-01

Uniform InN nanowires were studied under pressures up to 35.5 GPa by using in situ synchrotron radiation x-ray diffraction technique at room temperature. An anomalous phase transition behavior has been discovered. Contrary to the results in the literature, which indicated that InN undergoes a fully reversible phase transition from the wurtzite structure to the rocksalt type structure, the InN nanowires in this study unusually showed a partially irreversible phase transition. The released sample contained the metastable rocksalt phase as well as the starting wurtzite one. The experimental findings of this study also reveal the potentiality of high pressure techniques to synthesize InN nanomaterials with the metastable rocksalt type structure, in addition to the generally obtained zincblende type one. (paper)

Investigation on structural and electrical properties of Fe doped ZnO nanoparticles synthesized by solution combustion method

International Nuclear Information System (INIS)

Ram, Mast; Bala, Kanchan; Sharma, Hakikat; Kumar, Arun; Negi, N. S.

2016-01-01

In the present study, nanoparticles of Fe doped zinc oxide (ZnO) [Zn_1_-_xFe_xO where x=0.0, 0.01, 0.02, 0.03 and 0.05] were prepared by cost effective solution combustion method. The powder X-ray diffractometry confirms the formation of single phase wurtzite structure. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to investigate the micrsostructure of Fe-doped ZnO nanoparticles. The DC electrical conductivity was found to increase with temperature and measurement was carried out in the temperature range of 300-473K. DC electrical conductivity increases with temperature and decreases with Fe doping concentration.

Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY

Directory of Open Access Journals (Sweden)

Luis H. da S. Lacerda

2016-04-01

Full Text Available ZnO is a semiconductor material largely employed in the development of several electronic and optical devices due to its unique electronic, optical, piezo-, ferroelectric and structural properties. This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based on the Density Functional Theory (DFT allied to hybrid functional B3LYP. The Ba-doping caused increase in lattice parameters and slight distortions at the unit cell angle in a wurtzite structure. In addition, the doping process presented decrease in the band-gap (Eg at low percentages suggesting band-gap engineering. For low doping amounts, the wavelength characteristic was observed in the visible range; whereas, for middle and high doping amounts, the wavelength belongs to the Ultraviolet range. The Ba atoms also influence the ferroelectric property, which is improved linearly with the doping amount, except for doping at 100% or wurtzite-BaO. The ferroelectric results indicate the ZnO:Ba is an strong option to replace perovskite materials in ferroelectric and flash-type memory devices.

Application of electron crystallography to structure characterization of ZnS nanocrystals

Directory of Open Access Journals (Sweden)

Jin-Gyu Kim

2011-07-01

Full Text Available We chracterized the structure properties of two types of ZnS nanocrystals by electron crystallography. X-ray diffraction analysis for these ZnS nanocrystals was performed to determine their initial structures. Their crystallite sizes were about 5.9 nm and 8.1 nm and their crystal systems were hexagonal and cubic, respectively. Their atomic structures, however, could not be determined because of the weak diffraction intensities as well as the unexpected intensities from impurty. To overcome these problems, the structures of ZnS nanocrystals were resolved by electron crystallography using EF-EPD (energy-filtered electron powder diffraction and HRTEM (high resolution transmission electron microscopy methods. The structrues determined by Rietveld analysis are P63mc (a = 3.8452 Å, c = 18.5453 Å and F-43m (a = 5.4356 Å, respectively. Their crystallite shapes were nanorods and quasi-nanoparticles and the nanorod crystal were grown along the [001] direction. It was revealed that the phase transformation between the cubic sphalerite to the hexagonal wurtzite structure of ZnS nanocrytals was related to their shapes and growth mechanism. Electron cryststallogrpahy, employing EF-EPD and HRTEM methods together, has advantages for structure analysis and property chracterization of nano-sized materials.

Infrared optical responses of wurtzite In{sub x}Ga{sub 1−x}N thin films with porous surface morphology

Energy Technology Data Exchange (ETDEWEB)

Yew, P., E-mail: paulinevcu@hotmail.com [Institute of Nano-Optoelectronics Research and Technology (INOR), Universiti Sains Malaysia, 11800 Minden, Penang (Malaysia); School of Physics, Universiti Sains Malaysia, 11800 Minden, Penang (Malaysia); Lee, S.C. [School of Physics, Universiti Sains Malaysia, 11800 Minden, Penang (Malaysia); Centre of Excellence for Pre-University Studies, INTI International College Penang, Laureate International University, 1-Z, Lebuh Bukit Jambul, 11900 Penang (Malaysia); Ng, S.S. [Institute of Nano-Optoelectronics Research and Technology (INOR), Universiti Sains Malaysia, 11800 Minden, Penang (Malaysia); Hassan, H. Abu [School of Physics, Universiti Sains Malaysia, 11800 Minden, Penang (Malaysia); Chen, W.L. [Department of Electronic Engineering, National Changhua University of Education, 500, Taiwan, ROC (China); Osipowicz, T.; Ren, M.Q. [Centre for Ion Beam Applications (CIBA), Department of Physics, National University of Singapore, Singapore 119260 (Singapore)

2016-03-31

Room temperature infrared (IR) optical responses of wurtzite indium gallium nitride (In{sub x}Ga{sub 1−x}N) in the composition range of 0.174 ≤ x ≤ 0.883 were investigated by the polarized IR reflectance spectroscopy. Analyses of the amplitudes of oscillation fringes in the non-reststrahlen region revealed that the high frequency dielectric constants of the samples were unusually smaller than the values predicted from the Clausius–Mossotti relation. This odd behavior was attributed to the porous surface morphology of the In{sub x}Ga{sub 1−x}N samples. The E{sub 1} optical phonon modes of the In{sub x}Ga{sub 1−x}N were deduced from the composition dependent reststrahlen features. The obtained values were compared to those calculated through the modified random element iso-displacement (MREI) model. The deviation between the measured data and the MREI model prediction were explained in detail from the aspects of strain, thermal expansion and anharmonic phonon-coupling. Finally, it was found that the large discrepancy of the E{sub 1}(LO) mode is mainly attributed to the effects of the longitudinal phonon–plasmon coupling. - Highlights: • Composition dependence of E{sub 1} modes of In{sub x}Ga{sub 1−x}N alloys (x = 0.174 to 0.883) • Dependence of porous morphology on infrared (IR) optical properties • Longitudinal phonon–plasmon coupling obscures determination of E{sub 1}(LO) mode.

Trial synthesis of Li{sub 2}Be{sub 2}O{sub 3} for high-functional tritium breeders

Energy Technology Data Exchange (ETDEWEB)

Hoshino, Tsuyoshi, E-mail: hoshino.tsuyoshi@jaea.go.jp [Breeding Functional Materials Development Group, Fusion Research and Development Directorate, Japan Atomic Energy Agency, 2-166, Obuchi, Omotedate, Rokkasho-mura, Kamikita-gun, Aomori 039-3212 (Japan); Oikawa, Fumiaki [Breeding Functional Materials Development Group, Fusion Research and Development Directorate, Japan Atomic Energy Agency, 2-166, Obuchi, Omotedate, Rokkasho-mura, Kamikita-gun, Aomori 039-3212 (Japan); Natori, Yuri; Kato, Kenichi; Sakka, Tomoko; Nakamura, Mutsumi; Tatenuma, Katsuyoshi [Kaken, Co. Ltd., 1044, Hori, Mito-city, Ibaraki 310-0903 (Japan)

2013-10-15

Highlights: • Mixtures of tritium breeder and neutron multiplier (Be or Be{sub 12}Ti) pebbles are being considered for increasing the tritium breeding ratio in DEMO blankets. • A high-functional tritium breeder such as lithium beryllium oxide (Li{sub 2}Be{sub 2}O{sub 3}) needs to be developed to compensate for this reaction under high-temperatures. • Solid-state reaction of LiOH·H{sub 2}O and BeO is well-suited for synthesizing Li{sub 2}Be{sub 2}O{sub 3}. • The optimum sintering temperature was selected from 1000 K to 1273 K by TG–DTA. -- Abstract: Mixtures of tritium breeder (lithium) and neutron multiplier (beryllium) are being considered for use in increasing the tritium breeding ratio in breeding blankets. However, lithium and beryllium react under normal operating conditions, and therefore, a high-functional tritium breeder such as lithium beryllium oxide (Li{sub 2}Be{sub 2}O{sub 3}) needs to be developed to compensate for this reaction under high-temperatures. LiOH·H{sub 2}O and BeO powders were mixed in stoichiometric proportions at a Li/Be molecular ratio of 1.0. The sintering temperature was established as 1073 K by thermogravimetric/differential thermal analysis (TG–DTA). The Li/Be molar ratio of the reaction products measured by inductively coupled plasma atomic emission spectroscopy (ICP-AES) after the reaction agreed with the nominal molar ratio obtained by mixing LiOH·H{sub 2}O and BeO. Crystal structure analysis of this powder was performed by the XRD technique. The XRD patterns of products were the same as those of Li{sub 2}Be{sub 2}O{sub 3} as listed in the JC-PDF-Card, and no impurities were indicated. The results indicate that the solid-state reaction of LiOH·H{sub 2}O and BeO is suitable for synthesizing lithium beryllium oxide (Li{sub 2}Be{sub 2}O{sub 3})

Utilizing High-Performance Computing to Investigate Parameter Sensitivity of an Inversion Model for Vadose Zone Flow and Transport

Science.gov (United States)

Fang, Z.; Ward, A. L.; Fang, Y.; Yabusaki, S.

2011-12-01

High-resolution geologic models have proven effective in improving the accuracy of subsurface flow and transport predictions. However, many of the parameters in subsurface flow and transport models cannot be determined directly at the scale of interest and must be estimated through inverse modeling. A major challenge, particularly in vadose zone flow and transport, is the inversion of the highly-nonlinear, high-dimensional problem as current methods are not readily scalable for large-scale, multi-process models. In this paper we describe the implementation of a fully automated approach for addressing complex parameter optimization and sensitivity issues on massively parallel multi- and many-core systems. The approach is based on the integration of PNNL's extreme scale Subsurface Transport Over Multiple Phases (eSTOMP) simulator, which uses the Global Array toolkit, with the Beowulf-Cluster inspired parallel nonlinear parameter estimation software, BeoPEST in the MPI mode. In the eSTOMP/BeoPEST implementation, a pre-processor generates all of the PEST input files based on the eSTOMP input file. Simulation results for comparison with observations are extracted automatically at each time step eliminating the need for post-process data extractions. The inversion framework was tested with three different experimental data sets: one-dimensional water flow at Hanford Grass Site; irrigation and infiltration experiment at the Andelfingen Site; and a three-dimensional injection experiment at Hanford's Sisson and Lu Site. Good agreements are achieved in all three applications between observations and simulations in both parameter estimates and water dynamics reproduction. Results show that eSTOMP/BeoPEST approach is highly scalable and can be run efficiently with hundreds or thousands of processors. BeoPEST is fault tolerant and new nodes can be dynamically added and removed. A major advantage of this approach is the ability to use high-resolution geologic models to preserve

Electronic parameters of Sr2Nb2O7 and chemical bonding

DEFF Research Database (Denmark)

Atuchin, V.V.; Grivel, Jean-Claude; Korotkov, A.S.

2008-01-01

/2)) and Delta(O-Sr) = BE(O 1s)-BE(Sr 3d(5/2)), were used to characterize the valence electron transfer on the formation of the Nb-O and Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and earlier published structural and XPS data for other Sr- or Nb...

Space Reflector Materials for Prometheus Application

International Nuclear Information System (INIS)

J. Nash; V. Munne; LL Stimely

2006-01-01

significant controls, handling of clean, finished products requires only modest controls. Neither material was initially considered to be viable as a structural material, however, based on improved understanding of its unirradiated properties, Be should be evaluated due to having potentially acceptable structural properties in the unirradiated condition, i. e., during launch, when loads might be most limiting. All three of the alternative materials are non-hazardous, and thus do not engender the ES and H concerns associated with use of Be or BeO. Aluminum oxide is a widely available ceramic material with well characterized physical properties and well developed processing practices. Although the densest (3.97 g/cm 3 versus Be: 1.85, BeO: 3.01, MgO: 3.58, and MgAl 2 O 4 : 3.60, all theoretical density), and therefore the heaviest, of all the materials considered for this application, its ease of fabrication, mechanical properties, availability and neutronic characteristics warrant its evaluation. Similarly, MgO is widely used in the refractory materials industry and has a large established manufacturing base while being lighter than Al 2 O 3 . Most of the commercially available MgO products incorporate additives or a second phase to avoid the formation of Mg(OH) 2 due to spontaneous reaction with ambient humidity. The hygroscopicity of MgO makes it a more difficult material to work with than Al 2 O 3 or MgAl 2 O 4 . Magnesium aluminate spinel, although not as widely available as either Al 2 O 3 or MgO, has the advantage of a density almost as low as MgO without being hygroscopic, and shares comparable neutronic performance characteristics in the reflector application

Growth of cubic InN on r-plane sapphire

International Nuclear Information System (INIS)

Cimalla, V.; Pezoldt, J.; Ecke, G.; Kosiba, R.; Ambacher, O.; Spiess, L.; Teichert, G.; Lu, H.; Schaff, W.J.

2003-01-01

InN has been grown directly on r-plane sapphire substrates by plasma-enhanced molecular-beam epitaxy. X-ray diffraction investigations have shown that the InN layers consist of a predominant zinc blende (cubic) structure along with a fraction of the wurtzite (hexagonal) phase which content increases with proceeding growth. The lattice constant for zinc blende InN was found to be a=4.986 A. For this unusual growth of a metastable cubic phase on a noncubic substrate an epitaxial relationship was proposed where the metastable zinc blende phase grows directly on the r-plane sapphire while the wurtzite phase arises as the special case of twinning in the cubic structure

Growth of highly transparent Cd{sub x}Zn{sub 1−x}O (CZO) thin films: Structural and optical studies

Energy Technology Data Exchange (ETDEWEB)

Gautam, Naina, E-mail: nainagtm@gmail.com [Department of Electronic Science, University of Delhi South Campus, New Delhi 110023 (India); Singh, Fouran, E-mail: fouran@gmail.com [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India); Gautam, Subodh K. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India); Singh, R.G. [Department of Physics, Bhagini Nivedita College, Delhi University, Delhi 110043 (India); Ojha, S. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India); Kapoor, A. [Department of Electronic Science, University of Delhi South Campus, New Delhi 110023 (India)

2015-11-25

The deposition of Cd{sub x}Zn{sub 1−x}O thin films with different cadmium concentrations i.e., x = 0.0, 0.05, 0.20 by sol–gel spin coating is reported. The doping fraction of Cd in ZnO films was measured by Rutherford backscattering spectrometry (RBS), while the surface morphology was studied by scanning electron microscopy (SEM). Grazing incidence X-ray diffraction (GIXRD) study was carried out for the structural investigations and reveals hexagonal wurtzite structure with polycrystalline nature. The various structural parameters are calculated including the lattice constants ‘a’ and ‘c’, stress (σ), strain (ε) and internal parameter (u). For x = 0.20 Cd content, the formation of secondary phase of the cubic CdO at 33.12° (111) and 38.41° (200) is observed and this is further confirmed by micro-Raman studies, where the TO mode emerges at ∼261.5 cm{sup −1}. The basic wurtzite structure is maintained as ‘c/a’ ratio and internal parameter ‘u’ found to be closer to the ideal values. All the films are found to be highly transparent in the visible region and a bending of the near band edge (NBE) absorption is observed with Cd doping. It is further confirmed by calculating the Urbach energy (E{sub u}), which is found to be increased from 0.14 eV (for x = 0.0) to 0.26 eV (for x = 0.20) with maximum value for the lightly doped films i.e. x = 0.05. However, the optical band gap is found to decrease from 3.26 eV (for x = 0.0) to 3.08 eV (for x = 0.20). - Highlights: • High transparent Cd{sub x}Zn{sub 1−x}O (CZO) thin films with an average transparency of ∼85% in the visible region. • Band-gap tuning is achieved by Cd doping in ZnO. • Segregation of cubic rock-salt CdO phase upon high doping as confirmed by Micro-Raman and SEM investigations.

Advanced Branching Control and Characterization of Inorganic Semiconducting Nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Hughes, Steven Michael [Univ. of California, Berkeley, CA (United States)

2007-01-01

The ability to finely tune the size and shape of inorganic semiconducting nanocrystals is an area of great interest, as the more control one has, the more applications will be possible for their use. The first two basic shapes develped in nanocrystals were the sphere and the anistropic nanorod. the II_VI materials being used such as Cadmium Selenide (CdSe) and Cadmium Telluride (CdTe), exhibit polytypism, which allows them to form in either the hexagonally packed wurtzite or cubically packed zinc blende crystalline phase. The nanorods are wurtzite with the length of the rod growing along the c-axis. As this grows, stacking faults may form, which are layers of zinc blende in the otherwise wurtzite crystal. Using this polytypism, though, the first generation of branched crystals were developed in the form of the CdTe tetrapod. This is a nanocrystal that nucleates in the zincblend form, creating a tetrahedral core, on which four wurtzite arms are grown. This structure opened up the possibility of even more complex shapes and applications. This disseration investigates the advancement of branching control and further understanding the materials polytypism in the form of the stacking faults in nanorods.

Nano crystals of Ni doped Zn O semiconductor by Sol-Gel combustion method

Energy Technology Data Exchange (ETDEWEB)

Carrero, A.; Sagredo, V. [Universidad de Los Andes, Departamento de Fisica, Laboratorio de Magnetismo, 5101 Merida (Venezuela, Bolivarian Republic of); Larionova, J., E-mail: aneelyc@gmail.com [Universite Montpellier II, 2 Place Eugene Bataillon, 34090 Montpellier (France)

2016-11-01

Nanoparticles of the system Zn{sub 0.95}O were prepared by sol-gel self - combustion method and a study of their structural, optical and magnetic properties were conducted. X-ray diffraction study shows a hexagonal wurtzite structure for the nano compound. The formation of the wurtzite structure in Ni doped Zn O was further confirmed by Fourier transform infra-red spectrometry. Transmission electron microscopy revealed an average size of 31 nm for the particles. Optical absorption spectra shows that the band energy of Zn{sub 0.95}Ni{sub 0.}9{sub 5}O powders is about 2.54 eV at room temperature. A study of the magnetic properties of the nano powders of Zn O: Ni, reveals paramagnetic behavior, with interaction ferromagnetic between particles. (Author)

The effect of laser irradiation on electrical and structural properties of ZnO thin films

Directory of Open Access Journals (Sweden)

P Kameli

2013-03-01

Full Text Available  In this paper, ZnO thin film was prepared by sol-gel process on glass substrates. The deposited films were dried at 100 and 240 ˚C and then annealed at 300, 400 and 500 ˚C. The two-probe measurement showed that resistance of as-prepared films is very high. The KrF excimer (λ=248 nm laser irradiation with 1000 pulses, frequency of 1 Hz and 90 mJ/cm2 energy on surface of film resulted in the reduction of the films electrical resistance. X-ray diffraction (XRD patterns confirmed the improved hexagonal wurtzite structure of film, and AFM and FE-SEM analyses showed regular and spherical grain was formed on the surface. The particle size was increased from ~10 to ~30 nm after leaser irradiation. Generally, it was showed that electrical, structural and morphological properties of films improve considerably by laser irradiation.

Anisotropic formation and distribution of stacking faults in II-VI semiconductor nanorods.

Science.gov (United States)

Hughes, Steven M; Alivisatos, A Paul

2013-01-09

Nanocrystals of cadmium selenide exhibit a form of polytypism with stable forms in both the wurtzite and zinc blende crystal structures. As a result, wurtzite nanorods of cadmium selenide tend to form stacking faults of zinc blende along the c-axis. These faults were found to preferentially form during the growth of the (001) face, which accounts for 40% of the rod's total length. Since II-VI semiconductor nanorods lack inversion symmetry along the c-axis of the particle, the two ends of the nanorod may be identified by this anisotropic distribution of faults.

Structure of Ga2O3(ZnO)6: a member of the homologous series Ga2O3(ZnO)m

International Nuclear Information System (INIS)

Michiue, Yuichi; Kanke, Yasushi; Kimizuka, Noboru

2008-01-01

The structure of Ga 2 O 3 (ZnO) 6 was determined using singlecrystal X-ray diffraction techniques in the space group Cmcm. The metal ion sublattice resembles some of the Zn ions in the wurtzite ZnO structure. The oxygen ion sublattice in Ga 2 O 3 (ZnO) 6 also resembles some of the O ions in ZnO. Structural relationships between Ga 2 O 3 (ZnO) 6 and ZnO are discussed, illustrating the process for obtaining the centrosymmetric Ga 2 O 3 (ZnO) 6 structure from the noncentrosymmetric ZnO. Structures of phases in the homologous series Ga 2 O 3 (ZnO) m are predicted on the basis of the structural data for Ga 2 O 3 (ZnO) 6 . The structures of even m are constructed by simply extending the structure units seen in Ga 2 O 3 (ZnO) 6 , while those of odd m consist of structure units which are of different types from those used for even m. (orig.)

Etude des propriétés physiques des couches minces de ZnO ...

African Journals Online (AJOL)

The structural, electrical and optical properties of the prepared films were analyzed by X-ray diffraction, transmittance, absorbance spectra and Photoluminescence spectroscopy respectively. All films are polycrystalline with a hexagonal wurtzite-type structure with a preferential orientation according to the direction .

Assessment of uranium dioxide fuel performance with the addition of beryllium oxide

Energy Technology Data Exchange (ETDEWEB)

Muniz, Rafael O.R.; Abe, Alfredo; Gomes, Daniel S.; Silva, Antonio T., E-mail: romuniz@usp.br, E-mail: ayabe@ipen.br, E-mail: danieldesouza@gmail.com, E-mail: teixeira@ipen.br [Instituto de Pesquisas Energética s e Nucleares (IPEN/CNEN-SP), São Paulo, SP (Brazil); Giovedi, Claudia, E-mail: claudia.giovedi@labrisco.usp.br [Universidade de Sao Paulo (LabRisco/USP), Sao Paulo, SP (Brazil). Lab. de Análise, Avaliação e Gerenciamento de Risco; Aguiar, Amanda A., E-mail: amanda.abati.aguiar@gmail.com [Centro Tecnológico da Marinha em São Paulo (CTMSP), São Paulo, SP (Brazil)

2017-07-01

The Fukushima Daiichi accident in 2011 pointed the problem related to the hydrogen generation under accident scenarios due to the oxidation of zirconium-based alloys widely used as fuel rod cladding in water-cooled reactors. This problem promoted research programs aiming the development of accident tolerant fuels (ATF) which are fuels that under accident conditions could keep longer its integrity enabling the mitigation of the accident effects. In the framework of the ATF program, different materials have been studied to be applied as cladding to replace zirconium-based alloy; also efforts have been made to improve the uranium dioxide thermal conductivity doping the fuel pellet. This paper evaluates the addition of beryllium oxide (BeO) to the uranium dioxide in order to enhance the thermal conductivity of the fuel pellet. Investigations performed in this area considering the addition of 10% in volume of BeO, resulting in the UO{sub 2}-BeO fuel, have shown good results with the improvement of the fuel thermal conductivity and the consequent reduction of the fuel temperatures under irradiation. In this paper, two models obtained from open literature for the thermal conductivity of UO{sub 2}- BeO fuel were implemented in the FRAPCON 3.5 code and the results obtained using the modified code versions were compared. The simulations were carried out using a case available in the code documentation related to a typical pressurized water reactor (PWR) fuel rod irradiated under steady state condition. The results show that the fuel centerline temperatures decrease with the addition of BeO, when compared to the conventional UO{sub 2} pellet, independent of the model applied. (author)

The digital structural analysis of cadmium selenide crystals by a method of ion beam thinning for high resolution electron microscopy

International Nuclear Information System (INIS)

Kanaya, Koichi; Baba, Norio; Naka, Michiaki; Kitagawa, Yukihisa; Suzuki, Kunio

1986-01-01

A digital processing method using a scanning densitometer system for structural analysis of electron micrographs was successfully applied to a study of cadmium selenide crystals, which were prepared by an argon-ion beam thinning method. Based on Fourier techniques for structural analysis from a computer-generated diffractogram, it was demonstrated that when cadmium selenide crystals were sufficiently thin to display the higher order diffraction spots at a high resolution approaching the atomic level, they constitute an alternative hexagonal lattice of imperfect wurtzite phase from a superposition of individual harmonic images by the enhanced scattering amplitude and corrected phase. From the structural analysis data, a Fourier synthetic lattice image was reconstructed, representing the precise location and three-dimensional arrangement of each of the atoms in the unit cell. Extensively enhanced lattice defect images of dislocations and stacking faults were also derived and shown graphically. (author)

Ab initio investigation of thermodynamic stability and structure of cell molecules B3N4H8 and Be4O4H8

International Nuclear Information System (INIS)

Minyaev, R.M.

2000-01-01

Ab initio calculation methods (RHF/6-31G, MP2(full)/6-31G and MP2(full)/6-311++G) ) are used to investigate thermodynamic stability, energy and structural characteristics of different position isomers of isoelectron B 3 N 4 H 8 (1) and Be 4 O 4 H 8 (2) systems with cubane structure. High thermodynamic stability of these system is shown. Decomposition of structure (1) into two 1,3,2,4-diazadiborethidine molecules or four molecules of iminoborane HBNH is an endothermal process and needs 10.1 (RHF/6-31G), 39/6 (MP2(full)/6-31G) Cal/mol and 140.6 (RHF/6-31G), 161.4 (MP2(full)/6-31G) Cal/mol accordingly. Decomposition of structure (2) into two 1,3,2,4-dioxydiberyllotidine or four molecules of HBeOH is an endothermal process too and needs 22.1 (RHF/6-31G), 39.8 (MP2(full)/6-31G) Cal/mol and 127.1(RHF/6-31G), 155.2 MP2(full)/6-31G) Cal/mol accordingly. Geometrical characteristics of simple BeH 2 , Be 2 , Be 2 H 2 , Be 2 H 4 , BeO, Be 2 O 2 molecules are calculated [ru

The influence of the (n, 2n) and (n, {alpha}) reactions of beryllium on the neutron balance in a BeO or Be moderated reactor and its consequences on the long term reactivity changes; Influence des reactions (n, 2n) et (n, {alpha}) du beryllium sur le bilan neutronique d'un reacteur modere a l'oxyde de beryllium ou au beryllium. Consequences sur l'evolution a long terme de la reactivite

Energy Technology Data Exchange (ETDEWEB)

Sahai, K; Benoist, P; Horowitz, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1958-07-01

The reaction probabilities in an infinite and homogeneous medium of BeO or Be have been calculated from neutron cross-section curves, for a neutron produced with an energy distribution similar to a fission spectrum; the calculation shows that, after several elastic collisions, the neutron has yet an appreciable probability to undergo a reaction, in spite of the energy degradation in the spectrum due to each collision. This degradation has been calculated, taking into account of anisotropy of the collisions. The gain of the reactivity in a reactor has been obtained after correcting these probabilities for the attenuation of the flux of fission neutrons due to the inelastic scattering in the uranium. Finally, the calculation shows that in a power reactor, this gain of reactivity is in practice destroyed in a few years by the accumulation of poisonous nuclei such as Li{sup 6} and He{sup 3} following (n, {alpha}) reaction. (author) [French] Les probabilites de reaction en milieu infini et homogene de glucine (BeO) ou de beryllium ont ete calculees a partir des courbes de section efficace pour un neutron naissant suivant un spectre de fission; le calcul montre qu'apres plusieurs diffusions elastiques le neutron a encore une probabilite appreciable de subir une reaction, malgre la degradation du spectre a chaque diffusion; cette degradation a ete calculee en tenant compte de l'anisotropie du choc. Le gain de reactivite dans un reacteur a ensuite ete obtenu en corrigeant les probabilites en milieu homogene de l'effet l'attenuation du flux des neutrons de fission par les chocs inelastiques dans les barres d'uranium. Enfin, le calcul montre que, dans un reacteur de puissance, ce gain de reactivite est pratiquement detruit en peu d'annees par l'accumulation de noyaux poisons Li{sup 6} et He{sup 3} consecutive a la reaction (n, {alpha}). (auteur)

Effect of nickel doping concentration on structural and magnetic properties of ultrafine diluted magnetic semiconductor ZnO nanoparticles

International Nuclear Information System (INIS)

Sharma, Prashant K.; Dutta, Ranu K.; Pandey, Avinash C.

2009-01-01

The ZnO:Ni 2+ nanoparticles of mean size 2-12 nm were synthesized at room temperature by the simple co-precipitation method. The crystallite structure, morphology and size were determined by X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM). The wurtzite structure of ZnO gradually degrades with the increasing Ni doping concentration and an additional NiO-associated diffraction peak was observed above 15% of Ni 2+ doping. The change in magnetic behavior of the nanoparticles of ZnO with varying Ni 2+ doping concentration was investigated using a vibrating sample magnetometer (VSM). Initially, these nanoparticles showed strong ferromagnetic behavior, however, at higher doping percentage of Ni 2+ , the ferromagnetic behavior was suppressed and paramagnetic nature was observed. The enhanced antiferromagnetic interaction between neighboring Ni-Ni ions suppressed the ferromagnetism at higher doping concentrations of Ni 2+ .

Investigation on the structural changes of ZnO:Er:Yb thin film during laser annealing to fabricate a transparent conducting upconverter

Energy Technology Data Exchange (ETDEWEB)

Lluscà, Marta, E-mail: marta.llusca@gmail.com [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain); Future Industries Institute, University of South Australia, Mawson Lakes, 5095 South Australia (Australia); López-Vidrier, Julian [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); IMTEK, Faculty of Engineering, Albert-Ludwigs-University Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg (Germany); Lauzurica, Sara; Canteli, David; Sánchez-Aniorte, Maria I.; Molpeceres, Carlos [Centro Láser, Universidad Politécnica de Madrid, 28031 Madrid (Spain); Antony, Aldrin [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain); Indian Institute of Technology Bombay, 400076 Mumbai (India); Hernández, Sergi [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); Alcobé, Xavier [Unitat de Difracció de Raigs X, Centres Científics i Tecnològics, Universitat de Barcelona, 08028 Barcelona (Spain); Garrido, Blas [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); Bertomeu, Joan [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain)

2017-05-15

A transparent and conducting ZnO:Er:Yb thin film with upconversion properties has been achieved after being annealed with continuous laser radiation just before the ablation point of the material. This work demonstrates that the laser energy preserves the conductivity of the film and at the same time creates an adequate surrounding for Er and Yb to produce visible upconversion at 660, 560, 520, and 480 nm under 980 nm laser excitation. The relation between the structural, electrical and upconversion properties is discussed. It is observed that the laser energy melts part of the material, which recrystallizes creating rare earth oxides and two different wurtzite structures, one with substitutional rare earths and oxygen vacancies (responsible for the conductivity) and the other without substitutional rare earth ions (responsible for the upconversion emission).

Influences of Co doping on the structural and optical properties of ZnO nanostructured

Science.gov (United States)

Majeed Khan, M. A.; Wasi Khan, M.; Alhoshan, Mansour; Alsalhi, M. S.; Aldwayyan, A. S.

2010-07-01

Pure and Co-doped ZnO nanostructured samples have been synthesized by a chemical route. We have studied the structural and optical properties of the samples by using X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), field-emission transmission electron microscope (FETEM), energy-dispersive X-ray (EDX) analysis and UV-VIS spectroscopy. The XRD patterns show that all the samples are hexagonal wurtzite structures. Changes in crystallite size due to mechanical activation were also determined from X-ray measurements. These results were correlated with changes in particle size followed by SEM and TEM. The average crystallite sizes obtained from XRD were between 20 to 25 nm. The TEM images showed the average particle size of undoped ZnO nanostructure was about 20 nm whereas the smallest average grain size at 3% Co was about 15 nm. Optical parameters such as absorption coefficient ( α), energy band gap ( E g ), the refractive index ( n), and dielectric constants ( σ) have been determined using different methods.

Strong enhancement of piezoelectric constants in ScxAl1−xN: First-principles calculations

Directory of Open Access Journals (Sweden)

Hiroyoshi Momida

2016-06-01

Full Text Available We theoretically investigate the piezoelectricity of ScxAl1−xN in the entire range of x by first-principles calculations. We find that the piezoelectric constants of wurtzite-type ScxAl1−xN significantly enhance as x increases from 0 to 0.75. However, the energy stability analyses between structure phases show that the cubic-type phases become more stable than the wurtzite-type phases at x of approximately 0.5 and higher, interfering with the ability of wurtzite-type ScxAl1−xN to realize the maximum piezoelectricity. Moreover, our study on element combination dependences on piezoelectricity in A0.5B0.5N (A = Sc, Y, La and B = Al, Ga, In indicates that Sc, Y, and La have the strongest effect on the enhancement of piezoelectric constants in AlN, GaN, and InN, respectively.

Structural and electrical properties of ZnO/Zn0.85Mg0.15O thin film prepared by pulsed laser deposition

Science.gov (United States)

Yang, Jing-Jing; Wang, Gang; Du, Wen-Han; Xiong, Chao

2017-07-01

The electrical transport properties are the key factors to determine the performance of ZnO-based quantum effect device. ZnMgO is a typical material to regulate the band of ZnO. In order to investigate the electrical properties of the interface of ZnO/Zn0.85Mg0.15O films, three kinds of ZnO/Zn0.85Mg0.15O films have been fabricated with different thickness. After comparing the structural and electrical properties of the samples, we found that the independent Zn0.85Mg0.15O hexagonal wurtzite structure (002) peak can be detected in XRD spectra. Hall-effect test data confirmed that the two-dimensional electron gas (2DEG) became lower because of the decrease of thickness of Zn0.85Mg0.15O films, increase of impurity scattering and lattice structure distortion caused by the increase of Mg content.

X-ray diffraction studies of neutron irradiated beryllium oxide; Etude par diffraction des rayons X de glucine irradiee aux neutrons

Energy Technology Data Exchange (ETDEWEB)

Belbeoch, B; Rodot, J; Roulliay, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1966-07-01

X-ray diagrams of neutron irradiated sintered BeO (E > 1 MeV) can be classified into 3 types depending on the value of the c/a ratio, independently of the characteristics of the sinters, (hot pressed or cold pressed, material, variable density and grain size, pure BeO or BeO with additions). The anisotropic expansion of the BeO lattice caused by irradiation depends not only on the dose of irradiation, but also on the intergranular stresses of the samples. The sintered samples which resist most satisfactorily to irradiation consist of cold pressed high density and small grain size material for which the c/a ratio varies little with increasing dosage. The single crystal diagrams show the same classification as the polycrystalline material in respect with the c/a ratio. Furthermore, in addition to the Bragg reflections, X-ray diffusions are observed; the distribution of the defects is no longer isotropic; a description is given in particular of the scattering which occurs when 1.625 < c/a < 1.645. It appears that the defects start to congregate and cause pronounced distortion of the lattice. The defects are stabilized in the form of large aggregates only when a later irradiation stage is reached. (author) [French] Les diagrammes de rayons X obtenus a l'aide d'echantillons frittes de BeO irradies aux neutrons (E > 1 MeV) peuvent etre classes en trois types qui dependent de la valeur du rapport c/a, quelles que soient les caracteristiques du fritte (fritte sous charge ou fritte naturel, densite et taille de grains variables, BeO pur ou avec additions). La dilatation anisotrope de la maille de BeO observee par irradiation ne depend pas seulement de la dose recue, mais aussi des etats de contraintes intergranulaires des echantillons; ainsi les frittes qui resistent le mieux sous irradiation sont les frittes naturels a forte densite et a petits grains pour lesquels le rapport c/a varie peu en fonction de la dose d'irradiation. Les diagrammes de monocristaux presentent la

Structural and magnetic characterization of mixed valence Co(II, III)xZn1−xO epitaxial thin films

International Nuclear Information System (INIS)

Negi, D.S.; Loukya, B.; Dileep, K.; Sahu, R.; Shetty, S.; Kumar, N.; Ghatak, J.; Pachauri, N.; Gupta, A.; Datta, R.

2014-01-01

In this article, we report on the Co atom incorporation, secondary phase formation and composition-dependent magnetic and optical properties of mixed valence Co(II, III) x Zn 1−x O epitaxial thin films grown by pulsed laser deposition. The intended total Co concentration is varied between ∼6–60 at.% with relatively higher concentration of +3 over +2 charge state. Mixed valence Co(II, III) shows high solubility in ZnO (up to 38 at.%) and ferromagnetism is observed in samples with total Co incorporation of ∼29 and 38 at.%. Electron diffraction pattern and high resolution transmission electron microscopy images reveal single crystalline nature of the thin films with wurtzite structure. Co oxide interlayer, with both rock salt and spinel structure, are observed to be formed between the substrate and wurtzite film for total Co concentration at ∼17 at.% and above. Magnetization shows composition dependence with a saturation moment value of ∼93 emu cm −3 and a coercive field of ∼285 Oe observed for ∼38 at.% Co:ZnO films. Ferromagnetism was not observed for films with Co concentration 17 and 9 at.%. The Co oxide interlayer does not show any ferromagnetism. All the films are n-type with carrier concentration ∼10 19 cm −3 . The observed magnetism is probably resulting from direct antiferromagntic exchange interaction between Co 2+ and Co 3+ ions favored by heavy Co alloying giving rise to ferrimagnetism in the system. - Highlights: • Mixed valence Co doped ZnO ferromagnetic single crystal thin film. • Secondary phase formation in terms of CoO and Co3O4 and magnetism is observed only for high Co alloying. • Cathodoluminescence (CL) data showing increase in band gap with Co concentrations

Structural and optical properties of Na doped ZnO nanocrystals: Application to solar photocatalysis

Energy Technology Data Exchange (ETDEWEB)

Tabib, Asma; Bouslama, Wiem [Laboratoire de Physico-Chimie des Matériaux Minéraux et leurs Applications, Centre National de Recherches en Sciences des Matériaux, B.P. 95 Hammam-Lif, 2050 (Tunisia); Sieber, Brigitte; Addad, Ahmed [UMET, UMR, CNRS 8207, Université Lille 1, 59665 Villeneuve d’Ascq Cédex (France); Elhouichet, Habib, E-mail: habib.elhouichet@fst.rnu.tn [Laboratoire de Physico-Chimie des Matériaux Minéraux et leurs Applications, Centre National de Recherches en Sciences des Matériaux, B.P. 95 Hammam-Lif, 2050 (Tunisia); Département de Physique, Faculté des Sciences de Tunis, University of Tunis, ElManar 2092 (Tunisia); Férid, Mokhtar [Laboratoire de Physico-Chimie des Matériaux Minéraux et leurs Applications, Centre National de Recherches en Sciences des Matériaux, B.P. 95 Hammam-Lif, 2050 (Tunisia); Boukherroub, Rabah [Institut d’Electronique de Microélectronique et de Nanotechnologie (IEMN), UMR, CNRS, 8520 Avenue Pointcarré, BP 60069, 59652 Villeneuve d’Ascq (France)

2017-02-28

Highlights: • Na doped ZnO nanocrystals were prepared via sol–gel method. • A substitution of Zn{sup 2+} by Na{sup +} was demonstrated. • Low Na concentration induces higher photocatalytic activity under solar irradiation. • Oxygen vacancies guided the processes of charge separation. - Abstract: Na doped ZnO nanocrystals (NCs) were successfully produced by sol–gel process and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), high resolution TEM (HRTEM), Raman scattering, UV–vis diffuse reflectance spectroscopy and photoluminescence (PL). XRD analysis indicated that all the prepared samples present pure hexagonal wurtzite structure without any Na related phases. The lattice distortion, calculated using Williamson hall equation, induces stress and a reduction of NCs size from 71.4 to 24.5 nm. TEM images showed NCs with hexagonal shape and a rather uniform size distribution. The selected area electron diffraction (SAED) patterns confirmed the high crystal quality along the 〈101〉 direction and is consistent with the hexagonal wurtzite structure of ZnO. The Raman spectra are dominated by E{sub 2}{sup high} mode of ZnO. High Na doping shows the occurrence of anomalous local vibrational Raman modes close to 270 and 513 cm{sup −1} that are related to intrinsic host lattice defects and distortion, respectively. Optical band gap was found to vary with Na content. Photoluminescence (PL) spectra indicate the presence of a high density of defects in ZnO NCs which are mainly oxygen vacancies. Finally, the obtained NCs were used as a photocatalyst to degrade Rhodamine B (RhB) in solution, under solar irradiation. Na doping enhances the photocatalytic activity of ZnO NCs till an optimum concentration of 0.5% where a full degradation was observed after 120 min of sun light irradiation. Furthermore, this sample presents a good cycling stability and reusability. Based on scavangers test, it was found that both superoxide and

Doping dependent room-temperature ferromagnetism and structural properties of dilute magnetic semiconductor ZnO:Cu2+ nanorods

International Nuclear Information System (INIS)

Sharma, Prashant K.; Dutta, Ranu K.; Pandey, Avinash C.

2009-01-01

Copper doped ZnO nanoparticles were synthesized by the chemical technique based on the hydrothermal method. The crystallite structure, morphology and size were determined by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and scanning electron microscopy (SEM) for different doping percentages of Cu 2+ (1-10%). TEM/SEM images showed formation of uniform nanorods, the aspect ratio of which varied with doping percentage of Cu 2+ . The wurtzite structure of ZnO gradually degrades with the increasing Cu 2+ doping concentration and an additional CuO associated diffraction peak was observed above 8% of Cu 2+ doping. The change in magnetic behavior of the nanoparticles of ZnO with varying Cu 2+ doping concentrations was investigated using a vibrating sample magnetometer (VSM). Initially these nanoparticles showed strong room-temperature ferromagnetic behavior, however at higher doping percentage of copper the ferromagnetic behavior was suppressed and paramagnetic nature was enhanced.

Evaluation of moderator assemblies for use in an accelerator-based neutron source for boron neutron capture therapy

International Nuclear Information System (INIS)

Woollard, J.E.; Blue, T.E.; Gupta, N.; Gahbauer, R.A.

1998-01-01

The neutron fields produced by several moderator assemblies were evaluated using both in-phantom and in-air neutron field assessment parameters. The parameters were used to determine the best moderator assembly, from among those evaluated, for use in the accelerator-based neutron source for boron neutron capture therapy. For a 10-mA proton beam current and the specified treatment parameters, a moderator assembly consisting of a BeO moderator and a Li 2 CO 3 reflector was found to be the best moderator assembly whether the comparison was based on in-phantom or in-air neutron field assessment parameters. However, the parameters were discordant regarding the moderator thickness. The in-phantom neutron field assessment parameters predict 20 cm of BeO as the best moderator thickness, whereas the in-air neutron field assessment parameters predict 25 cm of BeO as the best moderator thickness

Comparative study of Ni and Cu doped ZnO nanoparticles: Structural and optical properties

Science.gov (United States)

Thakur, Shaveta; Thakur, Samita; Sharma, Jyoti; Kumar, Sanjay

2018-05-01

Nanoparticles of undoped and doped (0.1 M Ni2+ and Cu2+) ZnO are synthesized using chemical precipitation method. The crystallite size, morphology, chemical bonding and optical properties of as prepared nanoparticles are determined by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy and UV-visible spectra. XRD analysis shows that the prepared samples are single phase and have hexagonal wurtzite structure. The crystallite size of the doped and undoped nanoparticles is determined using Scherrer method. The crystallite size is found to be increased with concentration of nickel and copper. All stretching and vibrational bands are observed at their specific positions through FTIR. The increase in band gap can be attributed to the different chemical nature of dopant and host cation.

Synthesis of assembled ZnO structures by precipitation method in aqueous media

International Nuclear Information System (INIS)

Sepulveda-Guzman, S.; Reeja-Jayan, B.; Rosa, E. de la; Torres-Castro, A.; Gonzalez-Gonzalez, V.; Jose-Yacaman, M.

2009-01-01

In this work, arrays of submicron ZnO structures were successfully synthesized using a one-step aqueous precipitation method. Snowflake-like and flower-like morphologies were obtained by changing the reaction temperature. X-ray diffraction (XRD) patterns indicated that the ZnO arrays have a wurtzite crystal structure. A possible growth mechanism based on the analysis done by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and high-angle annular dark field (HAADF) is proposed. Our findings suggest that the growth mechanism of the ZnO arrays is by self-aggregation, and that such an oriented aggregation is enhanced by increasing the reaction temperature. The results also revealed that the aggregation process introduces several structural defects such as differences in mass distribution and crystalline structure. In order to study the surface chemical composition the samples were also characterized by XPS. The results showed the presence of Zn(OH) 2 and absorbed carbon species on the ZnO surface. In addition, the photoluminescence characterization showed that on UV excitation (λ = 360 nm) all samples present the characteristic UV emission centered at 390 nm, and for the sample synthesized at 60 deg. C, a visible emission was also observed

Synthesis of assembled ZnO structures by precipitation method in aqueous media

Energy Technology Data Exchange (ETDEWEB)

Sepulveda-Guzman, S. [Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia, UANL Km. 10 de la nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, Apodaca NL (Mexico); Facultad de Ingenieria Mecanica y Electrica de la UANL, Ciudad Universitaria San Nicolas de los Garza, Nuevo Leon C.P. 66451 (Mexico)], E-mail: ssepulveda@mail.uanl.mx; Reeja-Jayan, B. [Texas Materials Institute, University of Texas at Austin, 1 University Station C0803 (United States); Rosa, E. de la [Centro de Investigaciones en Optica, A.C. Loma del Bosque 115 Col. Lomas del Campestre, Leon Gto. C.P. 37150 (Mexico); Torres-Castro, A.; Gonzalez-Gonzalez, V. [Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia, UANL Km. 10 de la nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, Apodaca NL (Mexico); Facultad de Ingenieria Mecanica y Electrica de la UANL, Ciudad Universitaria San Nicolas de los Garza, Nuevo Leon C.P. 66451 (Mexico); Jose-Yacaman, M. [Physics and Astronomy Department, University of Texas at San Antonio, 1604 Campus San Antonio, TX 78249 (United States)

2009-05-15

In this work, arrays of submicron ZnO structures were successfully synthesized using a one-step aqueous precipitation method. Snowflake-like and flower-like morphologies were obtained by changing the reaction temperature. X-ray diffraction (XRD) patterns indicated that the ZnO arrays have a wurtzite crystal structure. A possible growth mechanism based on the analysis done by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and high-angle annular dark field (HAADF) is proposed. Our findings suggest that the growth mechanism of the ZnO arrays is by self-aggregation, and that such an oriented aggregation is enhanced by increasing the reaction temperature. The results also revealed that the aggregation process introduces several structural defects such as differences in mass distribution and crystalline structure. In order to study the surface chemical composition the samples were also characterized by XPS. The results showed the presence of Zn(OH){sub 2} and absorbed carbon species on the ZnO surface. In addition, the photoluminescence characterization showed that on UV excitation ({lambda} = 360 nm) all samples present the characteristic UV emission centered at 390 nm, and for the sample synthesized at 60 deg. C, a visible emission was also observed.

Micro and nano-structured green gallium indium nitride/gallium nitride light-emitting diodes

Science.gov (United States)

Stark, Christoph J. M.

Light-emitting diodes (LEDs) are commonly designed and studied based on bulk material properties. In this thesis different approaches based on patterns in the nano and micrometer length scale range are used to tackle low efficiency in the green spectral region, which is known as “green gap”. Since light generation and extraction are governed by microscopic processes, it is instructive to study LEDs with lateral mesa sizes scaled to the nanometer range. Besides the well-known case of the quantum size effect along the growth direction, a continuous lateral scaling could reveal the mechanisms behind the purported absence of a green gap in nanowire LEDs and the role of their extraction enhancement. Furthermore the possibility to modulate strain and piezoelectric polarization by post growth patterning is of practical interest, because the internal electric fields in conventional wurtzite GaN LEDs cause performance problems. A possible alternative is cubic phase GaN, which is free of built-in polarization fields. LEDs on cubic GaN could show the link between strong polarization fields and efficiency roll-off at high current densities, also known as droop. An additional problem for all nitride-based LEDs is efficient light extraction. For a planar GaN LED only roughly 8% of the generated light can be extracted. Novel lightextraction structures with extraction-favoring geometry can yield significant increase in light output power. To investigate the effect of scaling the mesa dimension, micro and nano-sized LED arrays of variable structure size were fabricated. The nano-LEDs were patterned by electron beam lithography and dry etching. They contained up to 100 parallel nano-stripe LEDs connected to one common contact area. The mesa width was varied over 1 μm, 200 nm, and 50 nm. These LEDs were characterized electrically and optically, and the peak emission wavelength was found to depend on the lateral structure size. An electroluminescence (EL) wavelength shift of 3 nm

Effect of zinc oxide nanoparticles synthesized by a precipitation

Indian Academy of Sciences (India)

ZnO nanoparticles were synthesized by a precipitation method in aqueous media from zinc nitrate hexahydrate and sodium hydroxide. The synthesized ZnO nanoparticles exhibited a crystalline structure with hexagonal structure of the wurtzite. The morphology of the synthesized ZnO nanoparticles presented a spherical ...

Preparation and Study the Electrical, Structural and Gas Sensing Properties of ZnO Thick Film Resistor

Directory of Open Access Journals (Sweden)

M. K. DEORE

2010-08-01

Full Text Available Thick films of AR grade ZnO were prepared on glass substrate by screen-printing technique. These films were dried and fired at different temperatures between 550 oC, 600 oC and 650 oC for one hour in air atmosphere. The gas sensing performance of thick films was tested for various gases. ZnO films showed larger response (sensitivity to H2S gas (100 ppm at 250 oC for firing temperature 650 oC. The Morphological, Compositional and Structural properties of the ZnO thick films were performed by Scanning electron microscopy (SEM, Energy dispersive spectroscopy (EDX and XRD technique respectively. Chemical composition of ZnO film samples changes with firing temperature showing non-stoichiometric behaviours. XRD study indicated the formation of polycrystalline ZnO films with hexagonal wurtzite structure. The gas response (sensitivity, selectivity, response and recovery time of the sensor were measured and presented.

Tuning effect of polysaccharide Chitosan on structural, morphological, optical and photoluminescence properties of ZnO nanoparticles

Science.gov (United States)

Magesh, G.; Bhoopathi, G.; Nithya, N.; Arun, A. P.; Ranjith Kumar, E.

2018-05-01

Chitosan/ZnO nanocomposites was synthesized by in-situ chemical precipitation method. The effect of polysaccharide Chitosan concentration (0.1 g, 0.5 g, 1 g and 3 g) was investigated by X-ray diffraction (XRD), Field Emission Scanning Electron Microscopy (FESEM) with Energy dispersive spectroscopy (EDX), High Resolution Transmission Electron Microscopy (HRTEM), UV-visible (UV), Fourier Transform Infrared (FTIR) and Photoluminescence Spectroscopy (PL). XRD pattern confirms the hexagonal wurtzite structure of the Chitosan/ZnO nanocomposites. The structural morphology and the elemental composition of the samples were analysed by FESEM and EDX respectively. From TEM analysis, it is observed that the particles in spindle shape morphology with average particle size ranges 10-20 nm. UV-Vis analysis reveals that the Chitosan concentration affect the absorption band edge and shift towards lower wavelength. The oxygen vacancy induced photoluminescence of ZnO nanoparticles was observed and its intensity decreases by tuning the Chitosan concentration.

First-principles calculation on electronic properties of zinc oxide by zinc–air system

Directory of Open Access Journals (Sweden)

Ahmad Azmin Mohamad

2017-07-01

Full Text Available First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO formed on an anode after discharging a Zn–air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal wurtzite structure with lattice parameters, a = 3.244 and c = 5.199 Å. Geometry optimisation of the hexagonal wurtzite structure of the ZnO is performed using various exchange–correlation energy functionals. The local density approximation functional method is used to explain the structure, electronic band structure and density of state properties of hexagonal ZnO. The calculated energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band and Zn 4s (the bottom conduction band states domination.

Effect of temperature on the optical and structural properties of hexadecylamine capped ZnS nanoparticles using Zinc(II) N-ethyl-N-phenyldithiocarbamate as single source precursor

Energy Technology Data Exchange (ETDEWEB)

Onwudiwe, Damian C., E-mail: dconwudiwe@webmail.co.za [Chemical Resource Beneficiation, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Strydom, Christien [Chemical Resource Beneficiation, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Oluwafemi, Oluwatobi S., E-mail: oluwafemi.oluwatobi@gmail.com [Department of Chemistry and Chemical Technology, Walter Sisulu University, Mthatha Campus, Private Bag X1, Mthatha (South Africa); Songca, Sandile P. [Faculty of Science, Engineering and Technology, Walter Sisulu University, P.O. Box 19712, Tecoma, East London (South Africa)

2012-12-15

Graphical abstract: Display Omitted Highlights: ► HDA-capped ZnS nanoparticles were synthesized via thermolysis of a single source precursor. ► Zinc(II) N-ethyl-N-phenyldithiocarbamate was used as the single source precursor. ► The growth temperature was varied to study the optical properties of the nanocrystals. ► Change in growth temperature affects the structural properties of the ZnS nanoparticles. ► Hexagonal wurtzite phase was obtained at lower temperatures while cubic sphalerite phase was obtained at higher growth temperatures. -- Abstract: Reported in this work is the synthesis of HDA (hexadecylamine)-capped ZnS nanoparticles by a single source route using Zinc(II) N-ethyl-N-phenyldithiocarbamate as a precursor. By varying the growth temperature, the temporal evolution of the optical properties and morphology of the nanocrystals were investigated. The as-synthesized nanoparticles were characterized using UV–vis absorption and photoluminescence (PL) spectroscopy, transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD). All the particles exhibited quantum confinement in their optical properties with band edge emission at the early stage of the reaction. The XRD showed transition from hexagonal wurtzite phase to cubic sphalerite phase as the growth temperature increases. The TEM image showed that the particles are small and spherical in shape while the HRTEM image confirmed the crystalline nature of the material.

Observation of ZnS nanoparticles sputtered from ZnS films under 2 MeV Au irradiation

Science.gov (United States)

Kuiri, P. K.; Joseph, B.; Ghatak, J.; Lenka, H. P.; Sahu, G.; Acharya, B. S.; Mahapatra, D. P.

2006-07-01

ZnS nanoparticles have been observed on catcher foils due to 2 MeV Au ion irradiation of ZnS films thermally evaporated on Si(1 0 0) substrates. The structure and size distribution of nanoclusters collected were studied using transmission electron microscopy for irradiation fluences in the range of 1 × 10 11-1 × 10 15 ions cm -2. The nanoclusters were found to have a hexagonal wurtzite structure. Optical absorption measurements on similarly deposited ZnS on silica glass indicate the film to be also composed of hexagonal wurtzite ZnS. Based on this and available data we argue that the observed nanoparticles on the catcher foils are the results of shock waves induced emission of material chunks with the same atomic coordination as in the target.

Electronic structure of nitride-based quantum dots

Energy Technology Data Exchange (ETDEWEB)

Winkelnkemper, Momme

2008-11-07

In the present work the electronic and optical properties of In{sub x}Ga{sub 1-x}N/GaN and GaN/AlN QDs are studied by means of eight-band k.p theory. Experimental results are interpreted in detail using the theoretical results. The k.p model for the QD electronicstructure calculations accounts for strain, piezo- and pyroelectric effects, spin-orbit and crystal-field splitting, and is implemented for arbitrarily shaped QDs on a finite differences grid. Few-particle corrections are included using the self-consistent Hartree method. Band parameters for the wurtzite and zinc-blende phases of GaN, AlN, and InN are derived from first-principle G{sub 0}W{sub 0} band-structure calculations. Reliable values are also provided for parameters that have not been determined experimentally yet. The electronic properties of nitride QDs are dominated by the large built-in piezo- and pyroelectric fields, which lead to a pronounced red-shift of excitonic transition energies and extremely long radiative lifetimes in large GaN/AlN QDs. In In{sub x}Ga{sub 1-x}N/GaN QDs these fields induce a pronounced dependence of the radiative excitonic lifetimes on the exact QD shape and composition. It is demonstrated that the resulting variations of the radiative lifetimes in an inhomogeneous QD ensemble are the origin of the multi-exponential luminescence decay frequently observed in time-resolved ensemble measurements on In{sub x}Ga{sub 1-x}N/GaN QDs. A polarization mechanism in nitride QDs based on strain-induced valence-band mixing effects is discovered. Due to the valence-band structure of wurtzite group-III nitrides and the specific strain situation in c-plane QDs, the confined hole states are formed predominantly by the two highest valence bands. In particular, the hole ground state (h{sub 0} {identical_to} h{sub A}) is formed by the A band, and the first excited hole state (h{sub 1} {identical_to} h{sub B}) by the B band. It is shown that the interband transitions involving h{sub A} or h

Acoustic wave propagation in Ni3 R (R = Mo, Nb, Ta) compounds

Indian Academy of Sciences (India)

tile and stable, and contains few defects in the crystal structure in comparison to other compounds. 4. Conclusions. Based on the above discussion it is worthwhile to state that. • Present method to evaluate second-order elastic constants involving many- body interaction potential for hexagonal wurtzite crystal structured ...

Optical and structural properties of thin films of ZnO at elevated temperature

International Nuclear Information System (INIS)

Kayani, Zohra N.; Afzal, Tosif; Riaz, Saira; Naseem, Shahzad

2014-01-01

Highlights: • Thin films of ZnO are prepared on glass substrates using dip-coating. • The X-ray diffraction showed that films are crystalline. • Optical measurements show that the film possesses high transmittance in visible region. • The transmission decreased with increased withdrawal speed. • The films has direct band gap in range 3.78-3.48 eV. - Abstract: Zinc oxide (ZnO) thin films were prepared on glass substrate by sol–gel dip-coating method. The paper presents the properties of zinc oxide thin films deposited on soda-lime-glass substrate via dip-coating technique, using zinc acetate dehydrate and ethanol as raw materials. The effect of withdrawal speed on the crystalline structure, surface morphology and optical properties of the thin films has been investigated using XRD, SEM and UV–Vis spectrophotometer. X-ray diffraction study shows that all the films have hexagonal wurtzite structure with preferred orientation in (0 0 2) direction and transmission spectra showed highly transparent films with band gap ranging from 3.78 to 3.48 eV

GaN Nanowires Synthesized by Electroless Etching Method

KAUST Repository

Najar, Adel; Anjum, Dalaver H.; Ng, Tien Khee; Ooi, Boon S.; Ben Slimane, Ahmed

2012-01-01

Ultra-long Gallium Nitride Nanowires is synthesized via metal-electroless etching method. The morphologies and optical properties of GaN NWs show a single crystal GaN with hexagonal Wurtzite structure and high luminescence properties.

Effect of Ni doping on structural and optical properties of Zn{sub 1−x}Ni{sub x}O nanopowder synthesized via low cost sono-chemical method

Energy Technology Data Exchange (ETDEWEB)

Singh, Budhendra, E-mail: bksingh@ua.pt [TEMA-NRD, Mechanical Engineering Department, Aveiro Institute of Nanotechnology (AIN), University of Aveiro, 3810-193 Aveiro (Portugal); Kaushal, Ajay, E-mail: ajay.kaushal@ua.pt [Department of Ceramic and Glass Engineering, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal); Bdikin, Igor [TEMA-NRD, Mechanical Engineering Department, Aveiro Institute of Nanotechnology (AIN), University of Aveiro, 3810-193 Aveiro (Portugal); Venkata Saravanan, K. [Department of Physics, School of Basic and Applied Sciences, Central University of Tamil Nadu, Thiruvarur 610101 (India); Ferreira, J.M.F. [Department of Ceramic and Glass Engineering, CICECO, University of Aveiro, 3810-193 Aveiro (Portugal)

2015-10-15

Highlights: • Pure and Ni doped ZnO nanopowders were synthesized by low cost sonochemical method. • The optical properties of Zn{sub 1−x}Ni{sub x}O nanopowders can be tuned by varying Ni content. • The results reveal the solubility limit of Ni into ZnO matrix as below 8%. - Abstract: Zn{sub 1−x}Ni{sub x}O nanopowders with different Ni contents of x = 0.0, 0.04 and 0.08 were synthesized via cost effective sonochemical reaction method. X-ray diffraction (XRD) pattern reveals pure wurtzite phase of prepared nanostructures with no additional impurity peaks. The morphology and dimensions of nanoparticles were investigated using scanning electron microscope (SEM). A sharp and strong peak for first order optical mode for wurtzite zinc oxide (ZnO) structure was observed at ∼438 cm{sup −1} in Raman spectra. The calculated optical band gap (E{sub g}) from UV–vis transmission data was found to decrease with increase in Ni content. The observed red shift in E{sub g} with increasing Ni content in ZnO nanopowders were in agreement with band gap behaviours found in their photoluminescence (PL) spectra. The synthesised ZnO nanopowders with controlled band gap on Ni doping reveals their potential for use in various electronic and optical device applications. The results were discussed in detail.

Compositional and structural properties of pulsed laser-deposited ZnS:Cr films

Science.gov (United States)

Nematollahi, Mohammadreza; Yang, Xiaodong; Seim, Eivind; Vullum, Per Erik; Holmestad, Randi; Gibson, Ursula J.; Reenaas, Turid W.

2016-02-01

We present the properties of Cr-doped zinc sulfide (ZnS:Cr) films deposited on Si(100) by pulsed laser deposition. The films are studied for solar cell applications, and to obtain a high absorption, a high Cr content (2.0-5.0 at.%) is used. It is determined by energy-dispersive X-ray spectroscopy that Cr is relatively uniformly distributed, and that local Cr increases correspond to Zn decreases. The results indicate that most Cr atoms substitute Zn sites. Consistently, electron energy loss and X-ray photoelectron spectroscopy showed that the films contain mainly Cr2+ ions. Structural analysis showed that the films are polycrystalline and textured. The films with ~4 % Cr are mainly grown along the hexagonal [001] direction in wurtzite phase. The average lateral grain size decreases with increasing Cr content, and at a given Cr content, increases with increasing growth temperature.

Investigation of Zinc Oxide-Loaded Poly(Vinyl Alcohol) Nanocomposite Films in Tailoring Their Structural, Optical and Mechanical Properties

Science.gov (United States)

Aslam, Muhammad; Kalyar, Mazhar Ali; Raza, Zulfiqar Ali

2018-04-01

Wurtzite ZnO nanoparticles, as a nanofiller, were incorporated in a poly(vinyl alcohol) (PVA) matrix to prepare multipurpose nanocomposite films using a solution casting approach. Some advanced analytical techniques were used to investigate the properties of prepared nanocomposite films. The mediation of ZnO nanofillers resulted in modification of structural, optical and mechanical properties of nanocomposite films. A comprehensive band structure investigation might be useful for designing technological applications like in optoelectronic devices. The experimental results were found to be closely dependent on the nanofiller contents. Some theoretical models like Tauc's and Wemple-DiDomenico, were employed to investigate the band structure parameters. The imaginary part of the dielectric constant was used to investigate the band gap. Then, the Helpin-Tsai model was employed to predict Young's moduli of the prepared nanocomposite films. On 3 wt.% ZnO nanofiller loading, the optical band gap of the PVA-based nanocomposite film was decreased from 5.26 eV to 3 eV, the tensile strength increased from 25.3 MPa to 48 MPa and Young's modulus increased from 144 MPa to 544 MPa.

Single crystalline ZnO nanorods grown by a simple hydrothermal process

Energy Technology Data Exchange (ETDEWEB)

Pei, L.Z., E-mail: lzpei1977@163.com [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Zhao, H.S. [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Tan, W. [Henkel Huawei Electronics Co. Ltd., Lian' yungang, Jiangsu 222006 (China); Yu, H.Y. [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China); Chen, Y.W. [Department of Materials Science, Fudan University, Shanghai 200433 (China); Zhang Qianfeng [School of Materials Science and Engineering, Institute of Molecular Engineering and Applied Chemistry, Key Lab of Materials Science and Processing of Anhui Province, Anhui University of Technology, Ma' anshan, Anhui 243002 (China)

2009-09-15

Single crystalline ZnO nanorods with wurtzite structure have been prepared by a simple hydrothermal process. The microstructure and composition of the products were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution TEM, energy dispersive X-ray spectrum (EDS) and Raman spectrum. The nanorods have diameters ranging from 100 nm to 800 nm and length of longer than 10 {mu}m. Raman peak at 437.8 cm{sup -1} displays the characteristic peak of wurtzite ZnO. Photoluminescence (PL) spectrum shows a blue light emission at 441 nm, which is related to radiative recombination of photo-generated holes with singularly ionized oxygen vacancies.

Single crystalline ZnO nanorods grown by a simple hydrothermal process

International Nuclear Information System (INIS)

Pei, L.Z.; Zhao, H.S.; Tan, W.; Yu, H.Y.; Chen, Y.W.; Zhang Qianfeng

2009-01-01

Single crystalline ZnO nanorods with wurtzite structure have been prepared by a simple hydrothermal process. The microstructure and composition of the products were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution TEM, energy dispersive X-ray spectrum (EDS) and Raman spectrum. The nanorods have diameters ranging from 100 nm to 800 nm and length of longer than 10 μm. Raman peak at 437.8 cm -1 displays the characteristic peak of wurtzite ZnO. Photoluminescence (PL) spectrum shows a blue light emission at 441 nm, which is related to radiative recombination of photo-generated holes with singularly ionized oxygen vacancies.

Space Reflector Materials for Prometheus Application

Energy Technology Data Exchange (ETDEWEB)

J. Nash; V. Munne; LL Stimely

2006-01-31

-bearing materials require significant controls, handling of clean, finished products requires only modest controls. Neither material was initially considered to be viable as a structural material, however, based on improved understanding of its unirradiated properties, Be should be evaluated due to having potentially acceptable structural properties in the unirradiated condition, i. e., during launch, when loads might be most limiting. All three of the alternative materials are non-hazardous, and thus do not engender the ES&H concerns associated with use of Be or BeO. Aluminum oxide is a widely available ceramic material with well characterized physical properties and well developed processing practices. Although the densest (3.97 g/cm{sup 3} versus Be: 1.85, BeO: 3.01, MgO: 3.58, and MgAl{sub 2}O{sub 4}: 3.60, all theoretical density), and therefore the heaviest, of all the materials considered for this application, its ease of fabrication, mechanical properties, availability and neutronic characteristics warrant its evaluation. Similarly, MgO is widely used in the refractory materials industry and has a large established manufacturing base while being lighter than Al{sub 2}O{sub 3}. Most of the commercially available MgO products incorporate additives or a second phase to avoid the formation of Mg(OH){sub 2} due to spontaneous reaction with ambient humidity. The hygroscopicity of MgO makes it a more difficult material to work with than Al{sub 2}O{sub 3} or MgAl{sub 2}O{sub 4}. Magnesium aluminate spinel, although not as widely available as either Al{sub 2}O{sub 3} or MgO, has the advantage of a density almost as low as MgO without being hygroscopic, and shares comparable neutronic performance characteristics in the reflector application.

Structural and optical analysis of ZnBeMgO powder and thin films

International Nuclear Information System (INIS)

Panwar, Neeraj; Liriano, J.; Katiyar, Ram S.

2011-01-01

Research highlights: → Structural and optical studies of Zn 1-x-y Be x Mg y O (0 ≤ x ≤0.10; 0 ≤ y ≤ 0.20) powders and thin films. → Raman studies of the pure ZnO powder showed all the characteristic peaks of the wurtzite hexagonal structure and with (Be, Mg) co-doping new modes appeared which can be attributed to arise as a result of doping effect. → The XRD of the films prepared from the powders using pulsed laser deposition (PLD) technique exhibited the preferential orientation and with doping the (0 0 0 2) peak also shifts to higher 2θ values suggesting the incorporation of Be/Mg at the Zn-site. → From the UV-visible optical band gap measurement it was noticed that the band gap of the pristine ZnO film is 3.3 eV which enhanced up to 4.51 eV for Zn 0.7 Be 0.1 Mg 0.2 O film which lies in the solar blind region and is very useful for the deep UV detection. - Abstract: We here report the structural and optical studies of Zn 1-x-y Be x Mg y O (0 ≤ x ≤ 0.15; 0 ≤ y ≤ 0.20) powders and thin films. From the Rietveld refinement of the powder X-ray diffraction (XRD) patterns it was revealed that the value of 'a' lattice parameter remains almost unchanged whereas 'c' parameter reduces with Be and Mg co-doping in ZnO. The Zn-O bond length also decreases in co-doped samples. Raman studies of the pure ZnO powder showed all the characteristic peaks of the wurtzite hexagonal structure and with (Be, Mg) co-doping new modes appeared which can be attributed to arise as a result of substitution. The XRD of the films prepared from the powders using pulsed laser deposition (PLD) technique exhibited the preferential orientation and with increase in co-doping the (0 0 0 2) peak also shifts to higher 2θ values suggesting the incorporation of Be/Mg at the Zn-site. From the UV-visible optical transmittance measurement it was noticed that the band gap of the pristine ZnO film is 3.3 eV which enhanced up to 4.51 eV for Zn 0.7 Be 0.1 Mg 0.2 O film which lies in the

ITER Task T227 (1995): Solubility, diffusion, and desorption of hydrogen isotopes in beryllium and tungsten

International Nuclear Information System (INIS)

Thompson, D.A.; Macauley-Newcombe, R.G.

1996-04-01

This report contains results of thermal absorption and ion-beam analysis experiments performed in 1995 for ITER task T227. The materials studies were Be, BeO and W. The Be samples used are single crystals provided by Dr. H. Kawamura of J.A.E.R.I.; the BeO samples are polycrystalline semiconductor substrates provided by the Brush Wellman Company (USA); and the W samples are single crystals and are-melted polycrystals from the Johnson-Matthey Company (USA). All samples are very high purity and 100% density. (author) 16 refs., 1 tab., 10 figs

ab initio and experimental investigations

Indian Academy of Sciences (India)

19

a Laboratoire de Magnétisme et de Physique des Hautes Energies Département .... ZnO exists in hexagonal wurtzite or cubic zinc blende structures. ..... The determination of lattice parameters, strain and crystallite size has been achieved by.

Structural, optical, and hydrogenation properties of ZnO nanowall networks grown on a Si (1 1 1) substrate by plasma-assisted molecular beam epitaxy

International Nuclear Information System (INIS)

Su, S.C.; Lu, Y.M.; Zhang, Z.Z.; Li, B.H.; Shen, D.Z.; Yao, B.; Zhang, J.Y.; Zhao, D.X.; Fan, X.W.

2008-01-01

ZnO nanowall networks were grown on a Si (1 1 1) substrate by plasma-assisted molecular beam epitaxy (P-MBE) without using catalysts. Scanning electronic microscopy (FE-SEM) confirmed the formation of nanowalls with a thickness of about 10-20 nm. X-ray diffraction (XRD) showed that the ZnO nanowall networks were crystallized in a wurtzite structure with their height parallel to the direction. Photoluminescence (PL) of the ZnO nanowall networks exhibited free excitons (FEs), donor-bound exciton (D 0 X), donor-acceptor pair (DAP), and free exciton to acceptor (FA) emissions. The growth mechanism of the ZnO nanowall networks was discussed, and their hydrogenation was also studied

Structural and optical properties of chromium doped zinc oxide nanoparticles synthesized by sol-gel method

Energy Technology Data Exchange (ETDEWEB)

Naqvi, Syed Mohd. Adnan, E-mail: adiaks2004@yahoo.co.in [Department of Fundamental and Applied Sciences, Universiti Teknologi Petronas, Bandar Seri Iskandar, Perak (Malaysia); Irshad, Kashif, E-mail: alig.kashif@gmail.com [Department of Mechanical Engineering, Universiti Teknologi Petronas, Bandar Seri Iskandar, Perak (Malaysia); Soleimani, Hassan, E-mail: hassan.soleimani@petronas.com.my, E-mail: noorhana-yahya@petronas.com.my; Yahya, Noorhana, E-mail: hassan.soleimani@petronas.com.my, E-mail: noorhana-yahya@petronas.com.my

2014-10-24

Nanosized Cr-doped ZnO nano particles were synthesized by facile sol-gel auto combustion method. The structural and optical properties of Cr-doped ZnO nanoparticles have been investigated by XRD and UV-Vis spectroscopy at room temperature for 0% to 8% concentration. X-ray diffraction analysis reveals that the Cr-doped ZnO crystallizes in a single phase polycrystalline nature with wurtzite lattice. With every % of doping, the peaks are shifting scarcely and doping of Cr is possible up to 7%. After that, the last peak vanishes, that signifies its structure is transmuted from 8% doping. The average crystallite size decreases with increase in Cr concentration (i.e. 28.9 nm for 0% to 25.8 nm for 8%). The UV-Vis spectra of the nanoparticles betoken an incrementation in the band gap energy from 3.401, 3.415, 3.431, 3.437,3.453, 3.514,3.521, 3.530 and 3.538 eV respectively, for 0,1, 2, 3, 4, 5, 6, 7 and 8 % doping concentration.

Structural and optical properties of chromium doped zinc oxide nanoparticles synthesized by sol-gel method

International Nuclear Information System (INIS)

Naqvi, Syed Mohd. Adnan; Irshad, Kashif; Soleimani, Hassan; Yahya, Noorhana

2014-01-01

Nanosized Cr-doped ZnO nano particles were synthesized by facile sol-gel auto combustion method. The structural and optical properties of Cr-doped ZnO nanoparticles have been investigated by XRD and UV-Vis spectroscopy at room temperature for 0% to 8% concentration. X-ray diffraction analysis reveals that the Cr-doped ZnO crystallizes in a single phase polycrystalline nature with wurtzite lattice. With every % of doping, the peaks are shifting scarcely and doping of Cr is possible up to 7%. After that, the last peak vanishes, that signifies its structure is transmuted from 8% doping. The average crystallite size decreases with increase in Cr concentration (i.e. 28.9 nm for 0% to 25.8 nm for 8%). The UV-Vis spectra of the nanoparticles betoken an incrementation in the band gap energy from 3.401, 3.415, 3.431, 3.437,3.453, 3.514,3.521, 3.530 and 3.538 eV respectively, for 0,1, 2, 3, 4, 5, 6, 7 and 8 % doping concentration

Modeling of Wide-Band-Gap Semiconductor Alloys

National Research Council Canada - National Science Library

Lambrecht, W

1998-01-01

.... The band structure and the total energy properties of LiGaO2 were studied in relation to its possible role as a substrate for GaN growth and as a model system for cation ordering on wurtzite based lattices...

Structure and defect studies of In2O3:Zn,Zr for higher stability TCO

Science.gov (United States)

Herwadkar, Aditi; Kim, Kwiseon

2010-03-01

The defects structures among the transparent conducting oxides (TCO) plays a major role in determining stability of the oxide over a temperature range and in tuning electrical and optical properties for the different TCO applications In2O3 crystallizes in the cubic bixbyite structure. The structure can be derived from the related fluorite structure by removing one fourth of the anions and allowing for small shifts of the ionic positions. In2O3 has two non-equivalent six-fold coordinated cation sites. For one of the sites, the cation is bounded by two structural vacancy along the body diagonal and for the other non-equivalent site the vacancies lie along the face diagonal. These vacancies are actually empty oxygen vacancy positions. Indium is in +3 charge state. ZnO on the other hand crystallizes to form wurtzite structure with four-fold coordination for Zn and is in +2 charge state where as the crystal structure of ZrO is rulite with Zr in +4 charge state and is four fold coordinated. Co-doping of Zn and Zr with each substituting the In atom satisfies the octet rule and is lower in energy then the individual substitutions with overall neutrality. The formation enthalpy as a function of pair (Zn, Zr) shows a minimum at experimental composition of In2(Zn,Zr)3O24. We in this work present the electronic structure optimization and study the defect states in this material.

Effect of reaction time on structural, morphology and optical properties of ZnO nanoflakes prepared by chemical bath deposition method

Energy Technology Data Exchange (ETDEWEB)

Molefe, F.V.; Koao, L.F., E-mail: koaolf@qwa.ufs.ac.za; Dolo, J.J.; Dejene, B.F.

2014-04-15

ZnO nanoflakes have been successfully synthesized by the chemical bath deposition (CBD) method for different reaction times. X-ray diffraction (XRD) results confirm the initial formation of the cubic ZnO structure. However, increasing the reaction time resulted into the emergence of the well-known hexagonal wurtzite structure of ZnO. Scanning electron microscopy images showed the presence of agglomerated nanoflakes. The morphology was found not to depend on synthesis time. UV–vis spectra showed a partially increase in the percentage reflectance and the absorption edges red shifted to the higher wavelength with an increase in synthesis time. The highest band gap energy was obtained for ZnO synthesized for 1 min, with its estimated band gap energy of 3.91±0.08 eV. The estimated band gap decreased with an increase in the reaction time. The photoluminescent intensity of the emission peak at 473 nm decreased with an increase in reaction time.

Elastic Properties and the Band Gap of AlNxP1-x Semiconductor Alloy: A Comparative Study of Various Ab Initio Approaches

Directory of Open Access Journals (Sweden)

M. P. Polak

2016-01-01

Full Text Available Structural and elastic properties of AlNxP1-x, a novel semiconductor alloy, are studied from the first principles in both zinc-blende and wurtzite structures. Performances of the finite difference (FD method and the density functional perturbation theory (DFPT are tested and compared. Both of these methods are applied to two different approaches of alloy simulation, a supercell of 16 and 32 atoms (for zinc-blende and wurtzite structures, resp. and the alchemical mixing (AM method, where the pseudopotentials are mixed in an appropriate way to form an alloy. All elastic properties, including the elastic tensors, elastic moduli, Poisson’s ratio, B/G, and relaxation coefficient, as well as lattice parameters are calculated using all said methods. Conclusions about the use of the approaches investigated in this paper and about their performance are drawn. In addition, in both crystal structures, the band gap is studied in the whole composition range using the MBJLDA functional. The band gap bowings are unusually high, which confirms earlier reports.

Synthesis and self-assembly of dumbbell shaped ZnO sub-micron structures using low temperature chemical bath deposition technique

Energy Technology Data Exchange (ETDEWEB)

Borade, P. [National Centre for Nanoscience and Nanotechnology, University of Mumbai, Kalina Campus, Santacruz (E), Mumbai 400098 (India); Joshi, K.U. [Anton-Paar India Pvt. Ltd., Thane (W), 400607 (India); Gokarna, A.; Lerondel, G. [Laboratoire de Nanotechnologie et D' Instrumentation Optique, Institut Charles Delaunay, CNRS UMR 6281, Université de Technologie de Troyes, 12 Rue Marie Curie, BP 2060, 10010 Troyes (France); Walke, P. [National Centre for Nanoscience and Nanotechnology, University of Mumbai, Kalina Campus, Santacruz (E), Mumbai 400098 (India); Late, D. [National Chemical Laboratory (NCL), Pune 400027 (India); Jejurikar, S.M., E-mail: jejusuhas@gmail.com [National Centre for Nanoscience and Nanotechnology, University of Mumbai, Kalina Campus, Santacruz (E), Mumbai 400098 (India)

2016-02-01

We report well dispersed horizontal growth of ZnO sub-micron structures using simplest technique ever known i.e. chemical bath deposition (CBD). A set of samples were prepared under two different cases A) dumbbell shaped ZnO grown in CBD bath and B) tubular ZnO structures evolved from dumbbell shaped structures by dissolution mechanism. Single phase wurtzite ZnO formation is confirmed using X-ray diffraction (XRD) technique in both cases. From the morphological investigations performed using scanning electron microscopy (SEM), sample prepared under case A indicate formation of hex bit tool (HBT) shaped ZnO crystals, which observed to self-organize to form dumbbell structures. Further these microstructures are then converted into tubular structures as a fragment of post CBD process. The possible mechanism responsible for the self-assembly of HBT units to form dumbbell structures is discussed. Observed free excitonic peak located at 370 nm in photoluminescence (PL) spectra recorded at 18 K indicate that the micro/nanostructures synthesized using CBD are of high optical quality. - Highlights: • Controlled growth of Dumbbell shaped ZnO using Chemical Bath Deposition (CBD). • Growth mechanism of dumbbell shaped ZnO by self-assembling was discussed. • Quick Transformation of ZnO dumbbell structures in to tubular structures by dissolution. • Sharp UV Emission at 370 nm from both dumbbell and tubular structures.

VLS growth of alternating InAsP/InP heterostructure nanowires for multiple-quantum-dot structures.

Science.gov (United States)

Tateno, Kouta; Zhang, Guoqiang; Gotoh, Hideki; Sogawa, Tetsuomi

2012-06-13

We investigated the Au-assisted growth of alternating InAsP/InP heterostructures in wurtzite InP nanowires on InP(111)B substrates for constructing multiple-quantum-dot structures. Vertical InP nanowires without stacking faults were obtained at a high PH(3)/TMIn mole flow ratio of 300-1000. We found that the growth rate changed largely when approximately 40 min passed. Ten InAsP layers were inserted in the InP nanowire, and it was found that both the InP growth rate and the background As level increased after the As supply. We also grew the same structure using TBAs/TBP and could reduce the As level in the InP segments. A simulation using a finite-difference time-domain method suggests that the nanowire growth was dominated by the diffusion of the reaction species with long residence time on the surface. For TBAs/TBP, when the source gases were changed, the formed surface species showed a short diffusion length so as to reduce the As background after the InAsP growth.

Effects of thermal treatment on the MgxZn1−xO films and fabrication of visible-blind and solar-blind ultraviolet photodetectors

International Nuclear Information System (INIS)

Tian, Chunguang; Jiang, Dayong; Tan, Zhendong; Duan, Qian; Liu, Rusheng; Sun, Long; Qin, Jieming; Hou, Jianhua; Gao, Shang; Liang, Qingcheng; Zhao, Jianxun

2014-01-01

Highlights: • Single-phase wurtzite/cubic Mg x Zn 1−x O films were grown by RF magnetron sputtering technique. • We focus on the red-shift caused by annealing the Mg x Zn 1−x O films. • MSM-structured visible-blind and solar-blind UV photodetectors were fabricated. - Abstract: A series of single-phase Mg x Zn 1−x O films with different Mg contents were prepared on quartz substrates by RF magnetron sputtering technique using different MgZnO targets, and annealed under the atmospheric environment. The absorption edges of Mg x Zn 1−x O films can cover the whole near ultraviolet and even the whole solar-blind spectra range, and the solar-blind wurtzite/cubic Mg x Zn 1−x O films have been realized successfully by the same method. In addition, the absorption edges of annealed films shift to a long wavelength, which is caused by the diffusion of Zn atoms gathering at the surface during the thermal treatment process. Finally, the truly solar-blind metal-semiconductor-metal structured photodetectors based on wurtzite Mg 0.445 Zn 0.555 O and cubic Mg 0.728 Zn 0.272 O films were fabricated. The corresponding peak responsivities are 17 mA/W at 275 nm and 0.53 mA/W at 250 nm under a 120 V bias, respectively

Structure and performance of ZnO/PVC nanocomposites

Energy Technology Data Exchange (ETDEWEB)

Elashmawi, I.S., E-mail: islam_shukri2000@yahoo.co [Spectroscopy department, Physics division, National Research Centre, Dokki (Egypt); Hakeem, N.A. [Spectroscopy department, Physics division, National Research Centre, Dokki (Egypt); Marei, L.K.; Hanna, F.F. [Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez (Egypt)

2010-10-01

ZnO/PVC nanocomposites films have been prepared by the solvent casting method and investigated by various techniques. All results show good dispersion of ZnO nanoparticles in the polymeric matrix. XRD revealed that pure PVC films are partially crystalline with hallow peak but ZnO nanoparticles have wurtzite structure and the nanocomposite films were almost the same as those of ZnO with decrease in the degree of crystallization, causing increase in the amorphous region. FT-IR presented the same spectra for nanocomposites in the wavenumber range 700-3100 cm{sup -1}, weak band located at 500-700 cm{sup -1},which can be attributed to stretching of Zn---O bond and an increase of the bending band of O-H at 1631 cm{sup -1} was observed. The surface of the films was analyzed by SEM, which becomes rough with some small aggregates compared with pure PVC with good distribution in the entire surface region with bright spots. TEM revealed a regular crystalline lattice superimposed on an amorphous background due to carbon support and PVC matrix and the structure of these particles is hexagonal. In addition, the nanocomposites films have higher glass transition temperature, specific heat and thermal stability relative to those of pure PVC because of strong interaction among ZnO nanoparticles and PVC.

Piezopotential gated nanowire devices: Piezotronics and piezo-phototronics

KAUST Repository

Wang, Zhong Lin

2010-01-01

Due to the polarization of ions in a crystal that has non-central symmetry, a piezoelectric potential (piezopotential) is created in the crystal by applying a stress. For materials such as ZnO, GaN, and InN in the wurtzite structure family

Use of silane coupling agent for surface modification of zinc oxide as ...

Indian Academy of Sciences (India)

VI group of semiconductor having wurtzite structure and a direct wide bandgap of 3·37 ... et al 2007) and antibacterial activity (Zhang et al 2007; Jin et al 2009). ..... functionalized ZnO showed a fine dispersion in polymeric matrix. TGA results ...

Study on neutronics performance of flower shape advanced supercritical water cooled fast reactor with different solid moderators

International Nuclear Information System (INIS)

Yu Tao; Li Zhifeng; Xie Jinsen; Peng Honghua

2015-01-01

The supercritical water cooled fast reactors worked at such harsh condition with high temperature and high pressure, huge hydrogen balance pressure and thermal shock can result in a great loss of hydrogen. The released hydrogen would be out of control under accident situations. K_e_f_f, conversion ratio, moderator temperature effect, Doppler effect and void effect of different material such as ZrH_1_._7, Bp, BeO, C and SiC are discussed. BeO and SiC hold better integrated performance among these materials. Besides, moderators have less effect on the Doppler effect of fuel. (authors)

Structure and properties of nanoparticles fabricated by laser ablation of Zn metal targets in water and ethanol

Science.gov (United States)

Svetlichnyi, V. A.; Lapin, I. N.

2013-10-01

Size characteristics, structure, and spectral and luminescent properties of nanoparticles fabricated by laser ablation of zinc metal targets in water and ethanol are experimentally investigated upon excitation by Nd:YAG-laser radiation (1064 nm, 7 ns, and 15 Hz). It is demonstrated that zinc oxide nanoparticles with average sizes of 10 nm (in water) and 16 nm (in ethanol) are formed in the initial stage as a result of ablation. The kinetics of the absorption and luminescence spectra, transmission electron microscopy, and x-ray structural analysis demonstrate that during long storage of water dispersions and their drying, nanoparticles efficiently interact with carbon dioxide gas of air that leads to the formation of water-soluble Zn(CO3)2(OH)6. In ethanol, Zn oxidation leads to the formation of stable dispersions of ZnO nanoparticles with 99% of the wurtzite phase; in this case, the fluorescence spectra of ZnO nanoparticles change with time, shifting toward longer wavelength region from 550 to 620 nm, which is caused by the changed nature of defects.

Growth of InAs/InP core-shell nanowires with various pure crystal structures.

Science.gov (United States)

Gorji Ghalamestani, Sepideh; Heurlin, Magnus; Wernersson, Lars-Erik; Lehmann, Sebastian; Dick, Kimberly A

2012-07-20

We have studied the epitaxial growth of an InP shell on various pure InAs core nanowire crystal structures by metal-organic vapor phase epitaxy. The InP shell is grown on wurtzite (WZ), zinc-blende (ZB), and {111}- and {110}-type faceted ZB twin-plane superlattice (TSL) structures by tuning the InP shell growth parameters and controlling the shell thickness. The growth results, particularly on the WZ nanowires, show that homogeneous InP shell growth is promoted at relatively high temperatures (∼500 °C), but that the InAs nanowires decompose under the applied conditions. In order to protect the InAs core nanowires from decomposition, a short protective InP segment is first grown axially at lower temperatures (420-460 °C), before commencing the radial growth at a higher temperature. Further studies revealed that the InP radial growth rate is significantly higher on the ZB and TSL nanowires compared to WZ counterparts, and shows a strong anisotropy in polar directions. As a result, thin shells were obtained during low temperature InP growth on ZB structures, while a higher temperature was used to obtain uniform thick shells. In addition, a schematic growth model is suggested to explain the basic processes occurring during the shell growth on the TSL crystal structures.

Growth of InAs/InP core–shell nanowires with various pure crystal structures

International Nuclear Information System (INIS)

Gorji Ghalamestani, Sepideh; Heurlin, Magnus; Lehmann, Sebastian; Dick, Kimberly A; Wernersson, Lars-Erik

2012-01-01

We have studied the epitaxial growth of an InP shell on various pure InAs core nanowire crystal structures by metal–organic vapor phase epitaxy. The InP shell is grown on wurtzite (WZ), zinc-blende (ZB), and {111}- and {110}-type faceted ZB twin-plane superlattice (TSL) structures by tuning the InP shell growth parameters and controlling the shell thickness. The growth results, particularly on the WZ nanowires, show that homogeneous InP shell growth is promoted at relatively high temperatures (∼500 °C), but that the InAs nanowires decompose under the applied conditions. In order to protect the InAs core nanowires from decomposition, a short protective InP segment is first grown axially at lower temperatures (420–460 °C), before commencing the radial growth at a higher temperature. Further studies revealed that the InP radial growth rate is significantly higher on the ZB and TSL nanowires compared to WZ counterparts, and shows a strong anisotropy in polar directions. As a result, thin shells were obtained during low temperature InP growth on ZB structures, while a higher temperature was used to obtain uniform thick shells. In addition, a schematic growth model is suggested to explain the basic processes occurring during the shell growth on the TSL crystal structures. (paper)

Structural and optical properties of nano-structured tungsten-doped ZnO thin films grown by pulsed laser deposition

Energy Technology Data Exchange (ETDEWEB)

Ngom, B.D. [African Laser Centre, CSIR campus, P.O. Box 395, Pretoria (South Africa); Groupes de Laboratoires de physique des Solides et Sciences des Materiaux, Faculte des sciences et Techniques Universite Cheikh Anta Diop de Dakar (UCAD), B.P. 25114 Dakar-Fann Dakar (Senegal); NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa)], E-mail: bdngom@tlabs.ac.za; Mpahane, T. [NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Manyala, N. [Department of Physics and Electronics National University of Lesotho (Lesotho); Nemraoui, O. [NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Buttner, U. [Engineering Department, University of Stellenbosch (South Africa); Kana, J.B. [Department of Physique University of Yaounde 1 (Cameroon); Fasasi, A.Y. [Centre for Energy Research and Development, Obafemi Awolowo University, Ile-Ife, Osun State (Nigeria); Maaza, M. [African Laser Centre, CSIR campus, P.O. Box 395, Pretoria (South Africa); NANO-Sciences Laboratories, Materials Research Group, iThemba LABS, National Research Foundation (South Africa); Beye, A.C. [African Laser Centre, CSIR campus, P.O. Box 395, Pretoria (South Africa); Groupes de Laboratoires de physique des Solides et Sciences des Materiaux, Faculte des sciences et Techniques Universite Cheikh Anta Diop de Dakar (UCAD), B.P. 25114 Dakar-Fann Dakar (Senegal)

2009-01-15

Novel highly c-oriented tungsten-doped zinc oxide (WZO) thin films with 1 wt% were grown by pulsed laser deposition (PLD) technique on corning 1737F glass substrate. The effects of laser energy on the structural, morphological as well as optical transmission properties of the films were studied. The films were highly transparent with average transmittance exceeding 87% in the wavelength region lying between 400 and 2500 nm. X-ray diffraction analysis (XRD) results indicated that the WZO films had c-axis preferred orientation with wurtzite structure. Film thickness and the full width at half maximum (FWHM) of the (0 0 2) peaks of the films were found to be dependent on laser fluence. The composition determined through Rutherford backscattering spectroscopy (RBS) appeared to be independent of the laser fluence. By assuming a direct band gap transition, the band gap values of 3.36, 3.34 and 3.31 eV were obtained for corresponding laser fluence of 1, 1.7 and 2.7 J cm{sup -2}, respectively. Compared with the reported undoped ZnO band gap value of 3.37 eV, it is conjectured that the observed low band gap values obtained in this study may be attributable to tungsten incorporation in the films as well as the increase in laser fluence. The high transparency makes the films useful as optical windows while the high band gap values support the idea that the films could be good candidates for optoelectronic applications.

Effect of Sn doping on structural, mechanical, optical and electrical properties of ZnO nanoarrays prepared by sol-gel and hydrothermal process

Science.gov (United States)

Agarwal, Manish Baboo; Sharma, Akash; Malaidurai, M.; Thangavel, R.

2018-05-01

Undoped and Sn doped Zinc oxide nanorods were prepared by two step process: initially growth of seed layers by sol-gel spin coating technique and then zinc oxide nanorods by hydrothermal process using the precursors zinc nitrate hexahydrate, hexamine and tin chloride. The effects on the electrical, optical, mechanical and structural properties for various Sn concentrations were studied. The crystalline phase determination from X-ray diffraction (XRD) confirms that Sn doped ZnO nanorods have hexagonal wurtzite structure. The variations of stress and strain with different doping concentration of Sn in ZnO nanorods were studied. The doping effect on electrical properties and optical bandgap is estimated by current voltage characteristics and absorbance spectra respectively. The surface morphology was studied with field emission scanning electron microscope (FESEM), which shows that the formation of hexagonal nanorods arrays with increasing Sn concentration. The calculated value of Young's modulus of elasticity (Y) for all the samples remains same. These results can be used in optoelectronic devices.

Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys

Science.gov (United States)

Long, Debing; Li, Mingkai; Meng, Dongxue; Ahuja, Rajeev; He, Yunbin

2018-03-01

In this work, the structural, electronic, and thermodynamic properties of wurtzite (WZ) and zincblende (ZB) CdS1-xSex alloys are investigated using the density functional theory (DFT) and the cluster expansion method. A special quasirandom structure containing 16 atoms is constructed to calculate the band structures of random alloys. The band gaps of CdS1-xSex alloys are direct and decrease as the Se content increases. The delta self-consistent-field method is applied to correct band gaps that are underestimated by DFT. The band offsets clearly reflect the variation in valence band maxima and conduction band minima, thus providing information useful to the design of relevant quantum well structures. The positive formation enthalpies of both phases imply that CdS1-xSex is an immiscible system and tends to phase separate. The influence of lattice vibrations on the phase diagram is investigated by calculating the phonon density of states. Lattice vibration effects can reduce the critical temperature Tc and increase alloy solid solubilities. This influence is especially significant in the ZB structure. When only chemical interactions are present, the Tc values for WZ- and ZB-CdS1-xSex are 260 K and 249 K, respectively. The lattice vibration enthalpy and entropy lower the Tc to 255 K and 233 K, respectively.

Effect of structure, size and copper doping on the luminescence properties of ZnS

Energy Technology Data Exchange (ETDEWEB)

Kamal, Ch. Satya [Crystal Growth and Nanoscience Research Centre, Government College (A), Rajahmundry, Andhra Pradesh 533 105 (India); Mishra, R.K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Patel, Dinesh K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Casali Center for Applied Chemistry, The Hebrew University of Jerusalem, 9190401 (Israel); Rao, K. Ramachandra, E-mail: drkrcr@gmail.com [Crystal Growth and Nanoscience Research Centre, Government College (A), Rajahmundry, Andhra Pradesh 533 105 (India); Sudarsan, V., E-mail: vsudar@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Vatsa, R.K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

2016-09-15

Highlights: • Blue and green emission intensity form ZnS is sensitive to crystallographic form. • For ZnS nanoparticles, emission characteristics are not affected by copper doping. • Cu solubility poor in ZnS nanoparticles compared to corresponding bulk. - Abstract: Luminescence properties of wurtzite and cubic forms of bulk ZnS have been investigated in detail and compared with that of ZnS nanoparticles. Blue emission observed in both hexagonal and cubic forms of undoped bulk ZnS is explained based on electron–hole recombination involving electron in conduction band and hole trapped in Zn{sup 2+} vacancies where as green emission arises due to electron hole recombination from Zn{sup 2+} and S{sup 2−} vacancies. Conversion of wurtzite form to cubic form is associated with relative increase in intensity of green emission due to increased defect concentration brought about by high temperature heat treatment. Copper doping in ZnS, initially leads to formation of both Cu{sub Zn} and Cu{sub i} (interstitial copper) centers, and latter to mainly Cu{sub Zn} centers as revealed by variation in relative intensities of blue and green emission from the samples.

Electronic structure engineering of ZnO with the modified Becke-Johnson exchange versus the classical correlation potential approaches

KAUST Repository

Ul Haq, Bakhtiar

2013-12-01

In this study, we report investigations of structural and electronic properties of ZnO in wurtzite (WZ), rock salt (RS) and zinc-blende (ZB) phases. Calculations have been done with full-potential linearized augmented plane wave plus local orbital method developed within the frame work of Density Functional Theory (DFT). For structural properties investigations, Perdew and Wang proposed local density approximations (LDA) and Perdew et al. proposed generalized gradient approximations (GGA) have been applied. Where for electronic properties in addition to these, Tran-Blaha modified Becke-Johnson (mBJ) potential has been used. Our computed band gap values of ZnO in WZ and ZB phases with mBJ potential are significantly improved compared to those with LDA and GGA; however, in RS phase, energy gap is significantly overestimated compared to experimental measurements. The Zn-d band was found to be more narrower with mBJ potential than that of LDA and GGA. On the other hand, our evaluated crystal field splitting energy values overestimate the experimental values. © 2013 Taylor and Francis.

Influence of crystal structure on the CoII diffusion behavior in the Zn1-xCoxO system

International Nuclear Information System (INIS)

Peiteado, M.; Makovec, D.; Villegas, M.; Caballero, A.C.

2008-01-01

The solid state interaction of the Zn 1-x Co x O nominal system is investigated by means of diffusion couples and analysis of co-precipitated samples. The formation of a homogeneous Co:ZnO solid solution is found to be determined by the crystal structure from which Co II ions diffuse into the wurtzite lattice. No diffusion is observed whenever the CoO rock-salt structure is formed from the Co II precursor. On the contrary, the diffusion from the Co 3 O 4 spinel phase is feasible but has a limited temperature range defined by the reduction at a high temperature of Co III -Co II , since this process again leads to the formation of the rock-salt structure. However, when using a highly reactive and homogeneous co-precipitated starting powder, neither the spinel phase nor the rock-salt structure is formed, and a Co II :ZnO solid solution is obtained, which remains stable up to high temperatures. - Graphical abstract: Maximum diffusion distance for the ZnO-CoO x couple as a function of temperature. Dashed gray lines represent the temperature values at which the transformations between CoO and Co 3 O 4 compounds take place

Structural and Optical Properties of Eu Doped ZnO Nanorods prepared by Pulsed Laser Deposition

KAUST Repository

Alarawi, Abeer

2014-06-23

Nano structured wide band gap semiconductors have attracted attention of many researchers due to their potential electronic and optoelectronic applications. In this thesis, we report successful synthesis of well aligned Eu doped ZnO nano-rods prepared, for the first time to our knowledge, by pulsed laser deposition (PLD) without any catalyst. X-ray diffraction (XRD) patterns shows that these Eu doped ZnO nanorods are grown along the c-axis of ZnO wurtzite structure. We have studied the effect of the PLD growth conditions on forming vertically aligned Eu doped ZnO nanorods. The structural properties of the material are investigated using a -scanning electron microscope (SEM). The PLD parameters must be carefully controlled in order to obtain c-axis oriented ZnO nanorods on sapphire substrates, without the use of any catalyst. The experiments conducted in order to identify the optimal growth conditions confirmed that, by adjusting the target-substrate distance, substrate temperature, laser energy and deposition duration, the nanorod size could be successfully controlled. Most importantly, the results indicated that the photoluminescence (PL) properties reflect the quality of the ZnO nanorods. These parameters can change the material’s structure from one-dimensional to two-dimensional however the laser energy and frequency affect the size and the height of the nanorods; the xygen pressure changes the density of the nanorods.

The sub-bandgap energy loss satellites in the RIXS spectra of beryllium compounds

International Nuclear Information System (INIS)

Kuusik, I.; Kaeaembre, T.; Kooser, K.; Pustovarov, V.; Ivanov, V.; Kukk, E.; Kikas, A.

2011-01-01

Research highlights: → Be 1s RIXS spectra have been measured in Be containing crystals phenakite and chrysoberyl. → A strong energy loss sideband to the elastic scattering peak similar to BeO is found in both minerals. → Additionally the Si 2p RIXS spectra of phenakite also show a strong energy loss sideband to the elastic scattering peak. → The energy loss shoulder appears to result from lattice relaxation in the absorption site. - Abstract: Resonant X-ray inelastic scattering spectra have been measured in BeO, phenakite (Be 2 SiO 4 ) and chrysoberyl (BeAl 2 O 4 ) with the excitation energy near the beryllium K edge. The RIXS spectra excited in the vicinity of the Be 1s core resonance show two principal features: the scattering on a valence excitation (which at higher excitation energies verges into the characteristic K α emission), and a remarkably strong energy loss sideband to the elastic scattering peak. The energy loss shoulder appears to result from lattice relaxation in the absorption site. The comparison of the RIXS spectra of phenakite, chrysoberyl and BeO shows that the strength of the low energy sideband differs greatly; it is strongest in BeO and weakest in phenakite. The Si 2p RIXS spectra of phenakite also display a similar strong sub-bandgap energy loss tail. To gain further insight to this process, transitions in a system with a single vibrational mode have been modelled. The phonon relaxation has been simulated empirically by 'smearing' the photoabsortion-populated vibrational levels with lower levels. This simple model is able to qualitatively explain this wide energy loss shoulder.

The sub-bandgap energy loss satellites in the RIXS spectra of beryllium compounds

Energy Technology Data Exchange (ETDEWEB)

Kuusik, I., E-mail: ivar@fi.tartu.ee [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia); Kaeaembre, T. [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia); Kooser, K. [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia); Department of Physics and Astronomy, University of Turku, Turku (Finland); Pustovarov, V.; Ivanov, V. [Ural State Technical University-UPI, Yekaterinburg (Russian Federation); Kukk, E. [Department of Physics and Astronomy, University of Turku, Turku (Finland); Kikas, A. [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia)

2011-07-15

Research highlights: {yields} Be 1s RIXS spectra have been measured in Be containing crystals phenakite and chrysoberyl. {yields} A strong energy loss sideband to the elastic scattering peak similar to BeO is found in both minerals. {yields} Additionally the Si 2p RIXS spectra of phenakite also show a strong energy loss sideband to the elastic scattering peak. {yields} The energy loss shoulder appears to result from lattice relaxation in the absorption site. - Abstract: Resonant X-ray inelastic scattering spectra have been measured in BeO, phenakite (Be{sub 2}SiO{sub 4}) and chrysoberyl (BeAl{sub 2}O{sub 4}) with the excitation energy near the beryllium K edge. The RIXS spectra excited in the vicinity of the Be 1s core resonance show two principal features: the scattering on a valence excitation (which at higher excitation energies verges into the characteristic K{sub {alpha}} emission), and a remarkably strong energy loss sideband to the elastic scattering peak. The energy loss shoulder appears to result from lattice relaxation in the absorption site. The comparison of the RIXS spectra of phenakite, chrysoberyl and BeO shows that the strength of the low energy sideband differs greatly; it is strongest in BeO and weakest in phenakite. The Si 2p RIXS spectra of phenakite also display a similar strong sub-bandgap energy loss tail. To gain further insight to this process, transitions in a system with a single vibrational mode have been modelled. The phonon relaxation has been simulated empirically by 'smearing' the photoabsortion-populated vibrational levels with lower levels. This simple model is able to qualitatively explain this wide energy loss shoulder.

Structural and optical investigations of oxygen defects in zinc oxide nanoparticles

International Nuclear Information System (INIS)

Sahai, Anshuman; Goswami, Navendu

2015-01-01

ZnO nanoparticles (NPs) were prepared implementing chemical precipitation method. Structural and optical characterizations of synthesized ZnO NPs were thoroughly probed applying X-ray diffraction (XRD), transmission electron microscope (TEM), energy dispersive X-ray (EDX) analysis, X-ray photoelectron spectroscopy (XPS), UV- Visible absorption and fluorescence (FL) spectroscopy. The XRD and TEM analyses revealed hexagonal wurtzite phase with 25-30 nm size. EDX analysis indicated oxygen (O) rich composition of nanoparticles. In accordance with EDX, XPS analysis verifies O i rich stoichiometry of prepared NPs. Furthermore, concurrence of lattice oxygen (O L ), interstitial oxygen (O i ) and oxygen vacancy (V O ) in ZnO NPs was demonstrated through XPS analysis. Size quantization of nanoparticles is evident by blue shift of UV-Visible absorption energy. The FL spectroscopic investigations ascertain the existence of several discrete and defect states and radiative transitions occurring therein. Display of visible emission from oxygen defect states and most importantly, excess of O i defects in prepared ZnO nanoparticles, was well established through FL study

Resonant circular photogalvanic effect in GaN/AlGaN heterojunctions

NARCIS (Netherlands)

Wittmann, B.; Golub, L. E.; Danilov, S. N.; Karch, J.; Reitmaier, C.; Kvon, Z. D.; Vinh, N. Q.; van der Meer, A. F. G.; Murdin, B.; Ganichev, S. D.

2008-01-01

The resonant circular photogalvanic effect is observed in wurtzite (0001)-oriented GaN low-dimensional structures excited by infrared radiation. The current is induced by angular-momentum transfer of photons to the photoexcited electrons at resonant intersubband optical transitions in a GaN/AlGaN

Theoretical investigation of the hyper-Raman scattering in hexagonal semiconductors under two-photon excitation near resonance with the An=2 exciton level

Science.gov (United States)

Semenova, L. E.

2018-04-01

The hyper-Raman scattering of light by LO-phonons under two-photon excitation near resonance with the An=2 exciton level in the wurtzite semiconductors A2B6 was theoretically investigated, taking into account the influence of the complex structure of the top valence band.

Toxicokinetics of beryllium following inhalation of beryllium oxide by Beagle dogs. III

International Nuclear Information System (INIS)

Finch, G.L.; Haley, P.J.; Hoover, M.D.; Mewhinney, J.A.; Bice, D.E.; Eidson, A.F.

1988-01-01

Young adult Beagle dogs inhaled radiolabeled beryllium oxide aerosols ( 7 BeO) prepared at either 500 deg. or 1000 deg. C to achieve one of two initial lung burdens (ILBs) of BeO. After exposure, animals were monitored by whole body counting for 7 Be, and excreta, clinical, and radiographic data were collected. One group of dogs was assigned for serial sacrifice for quantitation of beryllium clearance from lung, translocation to other organs, and histopathologic analysis of lung and lymph nodes. A second group of dogs was subjected to periodic bronchopulmonary lavage for analysis of lymphocyte responsiveness to beryllium. These latter dogs were subsequently re-exposed to the high ILB level of BeO prepared t 500 deg. C. ILBs following the second exposure were higher than that after the first exposure (74 vs. 42 μg BeO/kg, respectively). Except for one dog that exhibited enhanced beryllium retention after the second exposure, patterns of whole body clearance were similar to those observed after the initial exposures to the 500 deg. C-BeO. Analysis of lymphocyte responsiveness to beryllium in the second group of dogs is continuing. (author)

Toxicokinetics of beryllium following inhalation of beryllium oxide by Beagle dogs. III

Energy Technology Data Exchange (ETDEWEB)

Finch, G L; Haley, P J; Hoover, M D; Mewhinney, J A; Bice, D E; Eidson, A F

1988-12-01

Young adult Beagle dogs inhaled radiolabeled beryllium oxide aerosols ({sup 7}BeO) prepared at either 500 deg. or 1000 deg. C to achieve one of two initial lung burdens (ILBs) of BeO. After exposure, animals were monitored by whole body counting for {sup 7}Be, and excreta, clinical, and radiographic data were collected. One group of dogs was assigned for serial sacrifice for quantitation of beryllium clearance from lung, translocation to other organs, and histopathologic analysis of lung and lymph nodes. A second group of dogs was subjected to periodic bronchopulmonary lavage for analysis of lymphocyte responsiveness to beryllium. These latter dogs were subsequently re-exposed to the high ILB level of BeO prepared t 500 deg. C. ILBs following the second exposure were higher than that after the first exposure (74 vs. 42 {mu}g BeO/kg, respectively). Except for one dog that exhibited enhanced beryllium retention after the second exposure, patterns of whole body clearance were similar to those observed after the initial exposures to the 500 deg. C-BeO. Analysis of lymphocyte responsiveness to beryllium in the second group of dogs is continuing. (author)

Influence of physicochemical properties of beryllium particles on cultured cell toxicity

International Nuclear Information System (INIS)

Finch, G.L.; Brooks, A.L.; Hoover, M.D.; Cuddihy, R.G.

1988-01-01

The toxicity of beryllium oxide (BeO)), beryllium metal, and beryllium sulfate (BeSO 4 ) was studied in two cell lines, Chinese hamster ovary cells (CHO) and lung epithelial cells (LEC). Beryllium oxide particles were prepared at either 500 or 1000 deg. C, and two different particle sizes of beryllium metal were used. Following a 20-h exposure to beryllium compounds, cells were grown in culture to quantitate cloning ability relative to controls as a measure of cell killing, The LEC cultures were more sensitive to beryllium cytotoxicity than the CHO cells. When expressed on the basis of the mass of material added to the cultures, the order of toxicity was BeSO 4 ≥ 500 deg. C -BeO > 1000 deg. C -BeO > Be metal (small) Be metal (large). When cytotoxic effects were expressed on the basis of particulate surface rather than mass, the relative differences in toxicity between compounds was decreased. The order of toxicity was Be metal (small) ∼ Be metal (large) ∼ 500 deg. C-BeO ∼ 1000 deg. C-BeO. These data indicate that solubility influences beryllium toxicity to short-term cell cultures. (author)

Low-cost growth of magnesium doped gallium nitride thin films by sol-gel spin coating method

Science.gov (United States)

Amin, N. Mohd; Ng, S. S.

2018-01-01

Low-cost sol-gel spin coating growth of magnesium (Mg) doped gallium nitride (GaN) thin films with different concentrations of Mg was reported. The effects of the Mg concentration on the structural, surface morphology, elemental compositions, lattice vibrational, and electrical properties of the deposited films were investigated. X-ray diffraction results show that the Mg-doped samples have wurtzite structure with preferred orientation of GaN(002). The crystallite size decreases and the surface of the films with pits/pores were formed, while the crystalline quality of the films degraded as the Mg concentration increases from 2% to 6. %. All the Raman active phonon modes of the wurtzite GaN were observed while a broad peak attributed to the Mg-related lattice vibrational mode was detected at 669 cm-1. Hall effect results show that the resistivity of the thin films decreases while the hole concentration and hall mobility of thin films increases as the concentration of the Mg increases.

Porous ceramics out of oxides

International Nuclear Information System (INIS)

Bakunov, V.S.; Balkevich, V.L.; Vlasov, A.S.; Guzman, I.Ya.; Lukin, E.S.; Poluboyarinov, D.N.; Poliskij, R.Ya.

1977-01-01

A review is made of manufacturing procedures and properties of oxide ceramics intended for high-temperature thermal insulation and thermal protection applications. Presented are structural characteristics of porous oxide refractories and their properties. Strength and thermal conductivity was shown to depend upon porosity. Described is a procedure for manufacturing porous ceramic materials from aluminium oxide, zirconium dioxide, magnesium oxide, beryllium oxide. The thermal resistance of porous ceramics from BeO is considerably greater than that of other high-refractoriness oxides. Listed are areas of application for porous materials based on oxides

Effects of thermal treatment on the Mg{sub x}Zn{sub 1−x}O films and fabrication of visible-blind and solar-blind ultraviolet photodetectors

Energy Technology Data Exchange (ETDEWEB)

Tian, Chunguang [School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022 (China); Jiang, Dayong, E-mail: dayongjiangcust@126.com [School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022 (China); Tan, Zhendong [The Metrology Technology Institute of Jilin, Changchun 132013 (China); Duan, Qian; Liu, Rusheng; Sun, Long; Qin, Jieming; Hou, Jianhua; Gao, Shang; Liang, Qingcheng; Zhao, Jianxun [School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022 (China)

2014-12-15

Highlights: • Single-phase wurtzite/cubic Mg{sub x}Zn{sub 1−x}O films were grown by RF magnetron sputtering technique. • We focus on the red-shift caused by annealing the Mg{sub x}Zn{sub 1−x}O films. • MSM-structured visible-blind and solar-blind UV photodetectors were fabricated. - Abstract: A series of single-phase Mg{sub x}Zn{sub 1−x}O films with different Mg contents were prepared on quartz substrates by RF magnetron sputtering technique using different MgZnO targets, and annealed under the atmospheric environment. The absorption edges of Mg{sub x}Zn{sub 1−x}O films can cover the whole near ultraviolet and even the whole solar-blind spectra range, and the solar-blind wurtzite/cubic Mg{sub x}Zn{sub 1−x}O films have been realized successfully by the same method. In addition, the absorption edges of annealed films shift to a long wavelength, which is caused by the diffusion of Zn atoms gathering at the surface during the thermal treatment process. Finally, the truly solar-blind metal-semiconductor-metal structured photodetectors based on wurtzite Mg{sub 0.445}Zn{sub 0.555}O and cubic Mg{sub 0.728}Zn{sub 0.272}O films were fabricated. The corresponding peak responsivities are 17 mA/W at 275 nm and 0.53 mA/W at 250 nm under a 120 V bias, respectively.

Annealing effect on structural and optical properties of chemical bath deposited MnS thin film

Energy Technology Data Exchange (ETDEWEB)

Ulutas, Cemal, E-mail: cemalulutas@hakkari.edu.tr [Faculty of Education, Hakkari Universty, 30000, Hakkari (Turkey); Gumus, Cebrail [Faculty of Science and Letters, Cukurova University, 01330, Adana (Turkey)

2016-03-25

MnS thin film was prepared by the chemical bath deposition (CBD) method on commercial microscope glass substrate deposited at 30 °C. The as-deposited film was given thermal annealing treatment in air atmosphere at various temperatures (150, 300 and 450 °C) for 1 h. The MnS thin film was characterized by using X-ray diffraction (XRD), UV-vis spectrophotometer and Hall effect measurement system. The effect of annealing temperature on the structural, electrical and optical properties such as optical constants of refractive index (n) and energy band gap (E{sub g}) of the film was determined. XRD measurements reveal that the film is crystallized in the wurtzite phase and changed to tetragonal Mn{sub 3}O{sub 4} phase after being annealed at 300 °C. The energy band gap of film decreased from 3.69 eV to 3.21 eV based on the annealing temperature.

Femtosecond UV laser non-ablative surface structuring of ZnO crystal: impact on exciton photoluminescence

Energy Technology Data Exchange (ETDEWEB)

Museur, Luc [Laboratoire de Physique des Lasers (LPL), UMR 7538 CNRS, Institut Galilee, Universite Paris 13, 93430 Villetaneuse (France); Michel, Jean-Pierre [Laboratoire des Proprietes Mecaniques et Thermodynamiques des Materiaux (LPMTM), UMR 9001 CNRS, Institut Galilee, Universite Paris 13, 93430 Villetaneuse (France); Portes, Patrick; Kanaev, Andrei V. [Laboratoire d' Ingenierie des Materiaux et des Hautes Pressions (LIMHP), UMR 1311 CNRS, Institut Galilee, Universite Paris 13, 93430 Villetaneuse (France); Englezis, Apostolis; Stassinopoulos, Andreas; Anglos, Demetrios [Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas (IESL-FORTH), 71110 Heraklion, Crete (Greece)

2010-03-15

The ultraviolet (UV) laser irradiation (248 nm) of monocrystalline wurtzite ZnO with 450 fs pulses results in surface modification. A formation of two orthogonal ripple structures with a period of 400-500 nm was observed oriented parallel and perpendicular to the laser beam polarization. The UV exciton emission obtained on the irradiated domains is found greatly enhanced locally up to {approx}10{sup 3} times. The photoluminescence band is redshifted by 2-3 nm and 40% narrower (full width at half-maximum), while at the same time the E{sub 2} (439 cm{sup -1}) Raman band intensity increases up to {approx}50 times. The process is found irreversible with the threshold fluence of 11 mJ/cm{sup 2}, which is considerably lower than the ablation threshold 115 mJ/cm{sup 2}. Fine surface nanostructuring on the scale of {approx}10 nm may be responsible for the observed effect. (c) 2008 Optical Society of America.

Influence of the processing conditions on the structural properties of ZnO layers obtained by PECVD

Energy Technology Data Exchange (ETDEWEB)

Kitova, S; Danev, G, E-mail: skitova@clf.bas.b [Institute of Optical Materials and Technology ' Acad. J. Malinowski' , Bulgarian Academy of Sciences, Acad. G. Bonchev str., bl.109, 1113 Sofia (Bulgaria)

2010-11-01

The plasma enhanced chemical vapor deposition (PECVD) is a powerful and flexible instrument for depositing thin layers, nanocomposites or nanostructures. In this work ZnO layers have been grown by metal-organic PECVD (RF - 13.56 MHz) on Si wafers. Zn acetylacetonate has been used as a precursor and oxygen as oxidant. The influence of the oxygen content in gas mixture, the total pressure, substrate temperature and ZnO seed layer on the structural properties of the layers deposited on Si wafers has been studied. ZnO layer properties were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM). XRD data have shown that all layers are crystalline with hexagonal wurtzite structure. The crystallites are preferentially oriented along c-axis direction perpendicular to the substrate surfaces. The results obtained indicate that by controlling the oxygen content in gas mixture, the total pressure and substrate temperature during the film growth one can control the formation of c-axis phase and the crystallite grain size. Nanorods with good alignment, vertically orientated to the substrate surface can be observed in the layers deposited at low content of O{sub 2} in plasma at substrate temperature of 400 {sup o}C. Due to their structural characteristics these layers are potential materials for preparing chemical- and biosensors where inherently large surface to volume ratio of structured materials are important prerequisite for enhanced sensitivity.

Metal-ceramic interfaces studied with high-resolution transmission microscopy

NARCIS (Netherlands)

DeHosson, JTM; Vellinga, WP; Groen, HB; Kooi, BJ; Sarton, LAJ; Zeedijk, HB

1997-01-01

This paper reports on investigations of Ag-ZnO and Cu-ZnO interfaces, produced by internal oxidation. ZnO precipitates with the wurtzite structure were found showing mainly one orientation relationship( OR) with the matrix. However, closely related ORs were found, rotated by small angles from that

Gel-combustion-synthesized ZnO nanoparticles for visible light ...

Indian Academy of Sciences (India)

Zinc oxide nanoparticles (ZnO NPs) synthesized by the gel combustion technique using a bio-fuel, cassava starch (root tubers of Manihot esculenta), have been characterized by various techniques. The X-ray diffractionpattern reveals hexagonal wurtzite structure. The particle size averaged around 45nm with an excellent ...

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

Directory of Open Access Journals (Sweden)

Samah Al-Qaisi

Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties

Nanostructured ‘Anastacia’ flowers for Zn coating by electrodepositing ZnO at room temperature

Energy Technology Data Exchange (ETDEWEB)

Alves, Marta M., E-mail: martamalves@tecnico.ulisboa.pt [ICEMS Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1049-001, Lisboa (Portugal); Santos, Catarina F.; Carmezim, Maria J. [ICEMS Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1049-001, Lisboa (Portugal); EST Setúbal, DEM, Instituto Politécnico de Setúbal, Campus IPS, 2910 Setúbal (Portugal); Montemor, Maria F. [ICEMS Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1049-001, Lisboa (Portugal)

2015-03-30

Graphical abstract: - Highlights: • Functional coating of Zn with ZnO ‘Anastacia’ flowers. • Flowers are composed by nano-hexagonal units of single-crystal wurtzite ZnO. • The growth mechanism of these flowers is discussed. • Room temperature yield cost-effective electrodeposited ZnO ‘Anastacia’ flowers. - Abstract: Functional coatings composed of ZnO, a new flowered structured denominated as ‘Anastacia’ flowers, were successfully obtained through a facile and green one-step electrodeposition approach on Zn substrate. Electrodeposition was performed at constant cathodic potential, in Zn(NO{sub 3}){sub 2} aqueous solution, at pH 6 and at room temperature. The resulting ZnO thin uniform layer, with an average thickness of 300 nm, bearing top 3D hierarchical nanostructures that compose ‘Anastacia’ flowers, was characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Raman. The results reveal a nano-architecture structure composed by nano-hexagonal units of single-crystal wurtzite ZnO structure with a [0 0 0 1] growth direction along the longitudinal particles axis. Other morphological features, sphere-like, rod-like and random distributed hexagons were also obtained by varying the electrodeposition time as observed by SEM. The Raman spectroscopy revealed the typical peak of ZnO wurtzite for all the obtained morphologies. Coatings wettability was studied and the different morphologies display distinct water contact angles with the ‘Anastacia’ flowers coating showing a wettability of 110°. These results pave the way for simple and low-cost routes for the production of novel functionalized coatings of ZnO over Zn, with potential for biomedical devices.

Nanostructured ‘Anastacia’ flowers for Zn coating by electrodepositing ZnO at room temperature

International Nuclear Information System (INIS)

Alves, Marta M.; Santos, Catarina F.; Carmezim, Maria J.; Montemor, Maria F.

2015-01-01

Graphical abstract: - Highlights: • Functional coating of Zn with ZnO ‘Anastacia’ flowers. • Flowers are composed by nano-hexagonal units of single-crystal wurtzite ZnO. • The growth mechanism of these flowers is discussed. • Room temperature yield cost-effective electrodeposited ZnO ‘Anastacia’ flowers. - Abstract: Functional coatings composed of ZnO, a new flowered structured denominated as ‘Anastacia’ flowers, were successfully obtained through a facile and green one-step electrodeposition approach on Zn substrate. Electrodeposition was performed at constant cathodic potential, in Zn(NO 3 ) 2 aqueous solution, at pH 6 and at room temperature. The resulting ZnO thin uniform layer, with an average thickness of 300 nm, bearing top 3D hierarchical nanostructures that compose ‘Anastacia’ flowers, was characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Raman. The results reveal a nano-architecture structure composed by nano-hexagonal units of single-crystal wurtzite ZnO structure with a [0 0 0 1] growth direction along the longitudinal particles axis. Other morphological features, sphere-like, rod-like and random distributed hexagons were also obtained by varying the electrodeposition time as observed by SEM. The Raman spectroscopy revealed the typical peak of ZnO wurtzite for all the obtained morphologies. Coatings wettability was studied and the different morphologies display distinct water contact angles with the ‘Anastacia’ flowers coating showing a wettability of 110°. These results pave the way for simple and low-cost routes for the production of novel functionalized coatings of ZnO over Zn, with potential for biomedical devices

Structural and rectifying junction properties of self-assembled ZnO nanoparticles in polystyrene diblock copolymers on (1 0 0)Si substrates

Science.gov (United States)

Ali, H. A.; Iliadis, A. A.; Martinez-Miranda, L. J.; Lee, U.

2006-06-01

The structural and electronic transport properties of self-assembled ZnO nanoparticles in polystyrene-acrylic acid, [PS] m/[PAA] n, diblock copolymer on p-type (1 0 0)Si substrates are reported for the first time. Four different block repeat unit ratios ( m/ n) of 159/63, 139/17,106/17, and 106/4, were examined in order to correlate the physical parameters (size, density) of the nanoparticles with the copolymer block lengths m and n. We established that the self-assembled ZnO nanoparticle average size increased linearly with minority block length n, while the average density decreased exponentially with majority block length m. Average size varied from 20 nm to 250 nm and average density from 3.5 × 10 7 cm -2 to 1 × 10 10 cm -2, depending on copolymer parameters. X-ray diffraction studies showed the particles to have a wurtzite crystal structure with the (1 0 0) being the dominant orientation. Room temperature current-voltage characteristics measured for an Al/ZnO-nanocomposite/Si structure exhibited rectifying junction properties and indicated the formation of Al/ZnO-nanocomposite Schottky type junction with a barrier height of 0.7 V.

Effects of hydrostatic pressure on ionized donor bound exciton states in strained wurtzite GaN/AlxGa1-xN cylindrical quantum dots

International Nuclear Information System (INIS)

Zheng Dongmei; Wang Zongchi; Xiao Boqi

2012-01-01

Based on the effective-mass approximation and variational procedure, ionized donor bound exciton (D + , X) states confined in strained wurtzite (WZ) GaN/Al x Ga 1-x N cylindrical (disk-like) quantum dots (QDs) with finite-height potential barriers are investigated, with considering the influences of the built-in electric field (BEF), the biaxial strain dependence of material parameters and the applied hydrostatic pressure. The Schrödinger equation via the proper choice of the donor bound exciton trial wave function is solved. The behaviors of the binding energy of (D + , X) and the optical transition associated with (D + , X) are examined at different pressures for different QD sizes and donor positions. In our calculations, the effective masses of electron and hole, dielectric constants, phonon frequencies, energy gaps, and piezoelectric polarizations are taken into account as functions of biaxial strain and hydrostatic pressure. Our results show that the hydrostatic pressure, the QD size and the donor position have a remarkable influence on (D + , X) states. The hydrostatic pressure generally increases the binding energy of (D + , X). However, the binding energy tends to decrease for the QDs with large height and lower Al composition (x 0 ≤0. The optical transition energy has a blue-shift (red-shift) if the hydrostatic pressure (QD height) increases. For the QDs with small height and low Al composition, the hydrostatic pressure dependence of the optical transition energy is more obvious. Furthermore, the relationship between the radiative decay time and hydrostatic pressure (QD height) is also investigated. It is found that the radiative decay time increases with pressure and the increment tendency is more prominent for the QDs with large height. The radiative decay time increases exponentially reaching microsecond order with increasing QD height. The physical reason has been analyzed in depth.

Growth and Raman spectroscopy studies of gold-free catalyzed semiconductor nanowires

Energy Technology Data Exchange (ETDEWEB)

Zardo, Ilaria

2010-12-15

, enabled us to address the variation of the intensity of the scattered radiation along the nanowire length to the variation of the crystalline fraction. As well, the shift in frequency of the mode related to the crystalline Ge was attributed to phonon confinement effects. Spatially resolved Raman spectroscopy experiments were realized on single GaAs nanowires. Polarization dependent Raman scattering experiments enabled us to determine the Raman selection rules for zinc-blende GaAs nanowires. They were found to be modified with respect to the bulk. A component of the scattered light with respect to bulk GaAs is suppressed, due to the dielectric mismatch of a cylinder of nanoscale dimensions. Spatially resolved Raman spectroscopy experiments were realized on single zinc- blende/wurtzite GaAs nanowires, with different wurtzite content. The Raman spectrum of wurtzite GaAs was measured for the first time and the symmetry of the corresponding modes was determined by polarization dependent scattering experiments. The E{sub 1} - A{sub 1} splitting due to anisotropy of the crystal in wurtzite GaAs nanowires was found. The presence of strain along the zinc-blende/wurtzite nanowires was studied. Light scattering experiments on zinc-blende GaAs nanowires under hydrostatic pressure up to 20 GPa were realized with the use of a diamond anvil cell. The resonance profile of the 2LO mode suggests a stronger Froehlich coupling. The Grueneisen parameters were also found to be different from those obtained from bulk GaAs. Finally, there is evidence for a structural transition for P>16 GPa. (orig.)

Understanding lattice defects to influence ferromagnetic order of ZnO nanoparticles by Ni, Cu, Ce ions

Energy Technology Data Exchange (ETDEWEB)

Verma, Kuldeep Chand, E-mail: dkuldeep.physics@gmail.com [Department of Physics, Panjab University, Chandigarh 160014 (India); Kotnala, R.K., E-mail: rkkotnala@gmail.com [CSIR-National Physical Laboratory, New Delhi 110012 (India)

2017-02-15

Future spintronics technologies based on diluted magnetic semiconductors (DMS) will rely heavily on a sound understanding of the microscopic origins of ferromagnetism in such materials. It remains unclear, however, whether the ferromagnetism in DMS is intrinsic - a precondition for spintronics - or due to dopant clustering. For this, we include a simultaneous doping from transition metal (Ni, Cu) and rare earth (Ce) ions in ZnO nanoparticles that increase the antiferromagnetic ordering to achieve high-T{sub c} ferromagnetism. Rietveld refinement of XRD patterns indicate that the dopant ions in ZnO had a wurtzite structure and the dopants, Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions, are highly influenced the lattice constants to induce lattice defects. The Ni, Cu, Ce ions in ZnO have nanoparticles formation than nanorods was observed in pure sample. FTIR involve some organic groups to induce lattice defects and the metal-oxygen bonding of Zn, Ni, Cu, Ce and O atoms to confirm wurtzite structure. Raman analysis evaluates the crystalline quality, structural disorder and defects in ZnO lattice with doping. Photoluminescence spectra have strong near-band-edge emission and visible emission bands responsible for defects due to oxygen vacancies. The energy band gap is calculated using Tauc relation. Room temperature ferromagnetism has been described due to bound magnetic polarons formation with Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions in ZnO via oxygen vacancies. The zero field and field cooling SQUID measurement confirm the strength of antiferromagnetism in ZnO. The field cooling magnetization is studied by Curie-Weiss law that include antiferromagnetic interactions up to low temperature. The XPS spectra have involve +3/+4 oxidation states of Ce ions to influence the observed ferromagnetism. - Graphical abstract: The lattice defects/vacancies attributed by Ni and Ce ions in the wurtzite ZnO structure are responsible in high T{sub c} -ferromagnetism due to long-range magnetic

Structural, optical and NO{sub 2} gas sensing properties of ZnMgO thin films prepared by the sol gel method

Energy Technology Data Exchange (ETDEWEB)

Chebil, W., E-mail: chbil.widad@live.fr [Unité de Service Commun de Recherche « High resolution X-ray diffractometer », Département de Physique, Université de Monastir, Faculté des Sciences de Monastir, Avenue de l’Environnement, 5019, Monastir (Tunisia); Laboratoire Physico-chimie des Matériaux, Département de Physique, Université de Monastir, Faculté des Sciences de Monastir, Avenue de l' environnement, 5019 Monastir (Tunisia); Boukadhaba, M.A. [Unité de Service Commun de Recherche « High resolution X-ray diffractometer », Département de Physique, Université de Monastir, Faculté des Sciences de Monastir, Avenue de l’Environnement, 5019, Monastir (Tunisia); Laboratoire Physico-chimie des Matériaux, Département de Physique, Université de Monastir, Faculté des Sciences de Monastir, Avenue de l' environnement, 5019 Monastir (Tunisia); Madhi, I. [Laboratoire de Photovoltaïque, Centre de Recherche et des Technologies de l’Energie, Technopole de Borj-Cédria, BP 95, 2050, Hammam-Lif (Tunisia); and others

2017-01-15

In this present work, ZnO and ZnMgO thin films prepared by a sol-gel process were deposited on glass substrates via spin coating technique. The structural, morphological and optical properties of the obtained films were investigated. X-ray diffraction study revealed that all layers exhibit a hexagonal wurtzite structure without any secondary phase segregation. The atomic force microscopy (AFM) depicts that the grains size of ours samples decreases as magnesium content increases. The absorption spectra obtained on ZnMgO thin films show a band gap tuning from 3.19 to 3.36 eV, which is also consistent with blue shifting of near-band edge PL emission, measured at low temperature. The incorporated amount of magnesium was calculated and confirmed by EDX. The gas sensing performances were tested in air containing NO{sub 2} for different operating temperatures. The experimental result exhibited that ZnMgO sensors shows a faster response and recovery time than the ZnO thin films. The resistivity and the sensor response as function of Mg content were also investigated.

A first-principles study of II-VI (II = Zn; VI = O{,} S{,} Se{,} Te) semiconductor nanostructures

NARCIS (Netherlands)

Azpiroz, Jon M.; Infante, Ivan; Lopez, Xabier; Ugalde, Jesus M.; De Angelis, Filippo

2012-01-01

We present a systematic investigation of the structural{,} electronic and optical properties of wurtzite-like ZnX (X = O{,} S{,} Se{,} Te) nanostructures at the DFT/TDDFT level of theory. To provide a direct comparison with the experiment{,} realistic 1.0-1.5 nm quantum dots have been built up from

Use of egg white protein powder based films fortified with sage and lemon balm essential oils in the storage of lor cheese

Directory of Open Access Journals (Sweden)

Gökhan Kavas

2016-03-01

Full Text Available Edible film was produced by adding 3 % sorbitol (w/v to egg white protein powder (EWPP. The first group of lor cheese samples was coated with a film fortified by sage essential oil (SEO and the second group of samples was coated with films enriched by adding lemon balm essential oil (BEO at various concentrations [0.5 %, 1 %, 2 % (v/v]. The films were labeled as EWPPSEO(0.5, EWPPSEO(1, EWPPSEO(2, EWPPBEO(0.5, EWPPBEO(1, EWPPBEO(2 to indicate the type and the concentration of the additive. The third batch of the lor cheese samples was coated exclusively with non-fortified EWPP and the fourth batch was uncoated. All of the cheese samples were artificially contaminated with Escherichia coli O157:H7 (E. coli O157:H7, Listeria monocytogenes (L. monocytogenes and Staphylococcus aureus (S. aureus. Viable cell counts of these species, yeasts and moulds were determined after the cheese production. All the samples were stored at +4 °C. Their physicochemical and microbiological properties were examined on the 1st, 7th, 15th and 30th day of the storage. Thereat significant (P0.05. Physicochemical and antibacterial properties were more significant in SEO at all concentrations compared to BEO. However, the antifungal effect of BEO was higher than that of SEO. The antifungal effect of BEO was the same at 1 % (v/v and 2 % (v/v concentrations. E. coli O157:H7 was the most resistant microorganism to the essential oils while L. monocytogenes was the most sensitive. EWPP showed a bacteriostatic effect on the microorganisms and bactericidal effects were determined on the 30th day of the storage against L. monocytogenes and yeast-moulds.

Structural and magnetic properties of Co-doped ZnO thin films grown by ultrasonic spray pyrolysis method

Science.gov (United States)

Baghdad, R.; Lemée, N.; Lamura, G.; Zeinert, A.; Hadj-Zoubir, N.; Bousmaha, M.; Bezzerrouk, M. A.; Bouyanfif, H.; Allouche, B.; Zellama, K.

2017-04-01

Cobalt-doped ZnO thin films with several different percentage of Co from 0 up to 15 at% were synthesized via a cheap, simple and versatile method i.e. ultrasonic spray pyrolysis at atmospheric pressure and a substrate temperature of 350 °C. The structure of the as-prepared samples was characterized by X-ray diffraction (XRD), Raman spectroscopy and FTIR. The Co-doping effect is revealed by the presence of three additional peaks around 235, 470 and 538 cm-1 respect to the Raman spectra of the unsubstituted film. Fourier transform infrared spectroscopy (FTIR) put in evidence the decrease of the bond force constant f with increasing Co-doping. By ultra-violet visible near infrared (UV-Vis-NIR) spectroscopy on Co-doped samples it was possible to show the presence of additional absorption bands at approximately 570, 620 and 660 nm suggesting that Co2+ ions do not change their oxidation when substituted to zinc and the ZnO lattice does not change its wurtzite structure as well. Finally, all our samples exhibit a paramagnetic behavior without any trace of intrinsic room temperature ferromagnetism.

Ikon. iPod er kongen over mp3. Hvad er hemmeligheden?

DEFF Research Database (Denmark)

Dickson, Thomas

2005-01-01

iPod er blevet ikonet for det 21. århundrede. Men iPod var hverken den første mp3-afspiller eller den første veldesignede af slagsen. Før iPod så dagens lys var Bang & Olufsen på banen med sin næsten lige så lækre BeoSound2.......iPod er blevet ikonet for det 21. århundrede. Men iPod var hverken den første mp3-afspiller eller den første veldesignede af slagsen. Før iPod så dagens lys var Bang & Olufsen på banen med sin næsten lige så lækre BeoSound2....

Mosaic Structure Characterization of the AlInN Layer Grown on Sapphire Substrate

Directory of Open Access Journals (Sweden)

Engin Arslan

2014-01-01

Full Text Available The 150 nm thick, (0001 orientated wurtzite-phase Al1−xInxN epitaxial layers were grown by metal organic chemical vapor deposition on GaN (2.3 µm template/(0001 sapphire substrate. The indium (x concentration of the Al1−xInxN epitaxial layers was changed as 0.04, 0.18, 0.20, 0.47, and 0.48. The Indium content (x, lattice parameters, and strain values in the AlInN layers were calculated from the reciprocal lattice mapping around symmetric (0002 and asymmetric (10–15 reflection of the AlInN and GaN layers. The mosaic structure characteristics of the AlInN layers, such as lateral and vertical coherence lengths, tilt and twist angle, heterogeneous strain, and dislocation densities (edge and screw type dislocations of the AlInN epilayers, were investigated by using high-resolution X-ray diffraction measurements and with a combination of Williamson-Hall plot and the fitting of twist angles.

Structure evolution of zinc oxide thin films deposited by unbalance DC magnetron sputtering

Energy Technology Data Exchange (ETDEWEB)

Aryanto, Didik, E-mail: didi027@lipi.go.id [Research Center for Physics, Indonesian Institute of Sciences, Serpong 15314, Tangerang Selatan (Indonesia); Materials Research Group, Physics Department, Universitas Negeri Semarang, Gunungpati, Semarang 50229 Jawa Tengah (Indonesia); Marwoto, Putut; Sugianto [Physics Department, Faculty of Mathematics and Science, Universitas Negeri Semarang, Gunungpati, Semarang 50229 Jawa Tengah (Indonesia); Materials Research Group, Physics Department, Universitas Negeri Semarang, Gunungpati, Semarang 50229 Jawa Tengah (Indonesia); Sudiro, Toto [Research Center for Physics, Indonesian Institute of Sciences, Serpong 15314, Tangerang Selatan (Indonesia); Birowosuto, Muhammad D. [Research Center for Physics, Indonesian Institute of Sciences, Serpong 15314, Tangerang Selatan (Indonesia); CINTRA UMI CNRS/NTU/THALES 3288 Research Techno Plaza, 50 Nanyang Drive, Border X Block, level 6, 637553 (Singapore); Sulhadi [Physics Department, Faculty of Mathematics and Science, Universitas Negeri Semarang, Gunungpati, Semarang 50229 Jawa Tengah (Indonesia)

2016-04-19

Zinc oxide (ZnO) thin films are deposited on corning glass substrates using unbalanced DC magnetron sputtering. The effect of growth temperature on surface morphology and crystallographic orientation of ZnO thin film is studied using atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques. The surface morphology and crystallographic orientation of ZnO thin film are transformed against the increasing of growth temperature. The mean grain size of film and the surface roughness are inversely and directly proportional towards the growth temperature from room temperature to 300 °C, respectively. The smaller grain size and finer roughness of ZnO thin film are obtained at growth temperature of 400 °C. The result of AFM analysis is in good agreement with the result of XRD analysis. ZnO thin films deposited in a series of growth temperatures have hexagonal wurtzite polycrystalline structures and they exhibit transformations in the crystallographic orientation. The results in this study reveal that the growth temperature strongly influences the surface morphology and crystallographic orientation of ZnO thin film.

Single layers and multilayers of GaN and AlN in square-octagon structure: Stability, electronic properties, and functionalization

Science.gov (United States)

Gürbüz, E.; Cahangirov, S.; Durgun, E.; Ciraci, S.

2017-11-01

Further to planar single-layer hexagonal structures, GaN and AlN can also form free-standing, single-layer structures constructed from squares and octagons. We performed an extensive analysis of dynamical and thermal stability of these structures in terms of ab initio finite-temperature molecular dynamics and phonon calculations together with the analysis of Raman and infrared active modes. These single-layer square-octagon structures of GaN and AlN display directional mechanical properties and have wide, indirect fundamental band gaps, which are smaller than their hexagonal counterparts. These density functional theory band gaps, however, increase and become wider upon correction. Under uniaxial and biaxial tensile strain, the fundamental band gaps decrease and can be closed. The electronic and magnetic properties of these single-layer structures can be modified by adsorption of various adatoms, or by creating neutral cation-anion vacancies. The single-layer structures attain magnetic moment by selected adatoms and neutral vacancies. In particular, localized gap states are strongly dependent on the type of vacancy. The energetics, binding, and resulting electronic structure of bilayer, trilayer, and three-dimensional (3D) layered structures constructed by stacking the single layers are affected by vertical chemical bonds between adjacent layers. In addition to van der Waals interaction, these weak vertical bonds induce buckling in planar geometry and enhance their binding, leading to the formation of stable 3D layered structures. In this respect, these multilayers are intermediate between van der Waals solids and wurtzite crystals, offering a wide range of tunability.

A Study of GSZO TFTs for Fabrication on Plastic Substrates

Science.gov (United States)

2014-01-01

structure as well as semiconductor/insulator interface. Identification and controllability of these traps are needed to overcome this problem. Finally this...due to various point defects formed in its hexagonal wurtzite structure and at 34 11 the interface between the oxide and channel. Identification ...Fujitsu Lauches New Lineup of FMV Series PCs with Four New Models. http://www.fujitsu.com/global/news/pr/archives/month/2013/20130605-01.html. 2013. [16

Electrical and structural characteristics of metamorphic In0.38Al0.62As/In0.37Ga0.63As/In0.38Al0.62As HEMT nanoheterostructures

International Nuclear Information System (INIS)

Galiev, G. B.; Klimov, E. A.; Klochkov, A. N.; Maltsev, P. P.; Pushkarev, S. S.; Zhigalina, O. M.; Imamov, R. M.; Kuskova, A. N.; Khmelenin, D. N.

2013-01-01

The influence of the metamorphic buffer design and epitaxial growth conditions on the electrical and structural characteristics of metamorphic In 0.38 Al 0.62 As/In 0.37 Ga 0.63 As/In 0.38 Al 0.62 As high electron mobility transistor (MHEMT) nanoheterostructures has been investigated. The samples were grown on GaAs(100) substrates by molecular beam epitaxy. The active regions of the nanoheterostructures are identical, while the metamorphic buffer In x Al 1−x As is formed with a linear or stepwise (by Δ x = 0.05) increase in the indium content over depth. It is found that MHEMT nanoheterostructures with a step metamorphic buffer have fewer defects and possess higher values of two-dimensional electron gas mobility at T = 77 K. The structures of the active region and metamorphic buffer have been thoroughly studied by transmission electron microscopy. It is shown that the relaxation of metamorphic buffer in the heterostructures under consideration is accompanied by the formation of structural defects of the following types: dislocations, microtwins, stacking faults, and wurtzite phase inclusions several nanometers in size

Electronic structure calculations on nitride semiconductors and their alloys

International Nuclear Information System (INIS)

Dugdale, D.

2000-09-01

Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

Evaluation of the structural, optical and electrical properties of AZO thin films prepared by chemical bath deposition for optoelectronics

Science.gov (United States)

Kumar, K. Deva Arun; Valanarasu, S.; Rosario, S. Rex; Ganesh, V.; Shkir, Mohd.; Sreelatha, C. J.; AlFaify, S.

2018-04-01

Aluminum doped zinc oxide (AZO) thin films for electrode applications were deposited on glass substrates using chemical bath deposition (CBD) method. The influence of deposition time on the structural, morphological, and opto-electrical properties of AZO films were investigated. Structural studies confirmed that all the deposited films were hexagonal wurtzite structure with polycrystalline nature and exhibited (002) preferential orientation. There is no other impurity phases were detected for different deposition time. Surface morphological images shows the spherically shaped grains are uniformly arranged on to the entire film surface. The EDS spectrum confirms the presence of Zn, O and Al elements in deposited AZO film. The observed optical transmittance is high (87%) in the visible region, and the calculated band gap value is 3.27 eV. In this study, the transmittance value is decreased with increasing deposition time. The room temperature PL spectrum exposed that AZO thin film deposited at (60 min) has good optical quality with less defect density. The minimum electrical resistivity and maximum carrier concentration values were observed as 8.53 × 10-3(Ω cm) and 3.53 × 1018 cm-3 for 60 min deposited film, respectively. The obtained figure of merit (ϕ) value 3.05 × 10-3(Ω/sq)- 1 is suggested for an optoelectronic device.

Ab initio study of phase transition of boron nitride between zinc-blende and rhombohedral structures

Energy Technology Data Exchange (ETDEWEB)

Nishida, S.; Funashima, H.; Sato, K.; Katayama-Yoshida, H. [Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531 (Japan)

2013-12-04

Boron nitride has polymorphs such as zinc-blende (c-BN), wurtzite (w-BN), rhombohedral (r-BN), and graphite-like (h-BN) forms. We simulate the direct conversion of r-BN to c-BN through electronic excitation. In our calculation, the conversion is made possible by increasing the hole concentration to over 0.06/atom. This conversion should be experimentally possible by hole-doping via an electric double layer transistor (EDLT) or capacitor.

Effect of the substrate surface topology and temperature on the structural properties of ZnO layers obtained by plasma enhanced chemical vapour deposition

Energy Technology Data Exchange (ETDEWEB)

Kitova, S; Danev, G, E-mail: skitova@clf.bas.b [Acad. J .Malinowski Central Laboratory of Photoprocesses, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl.109, 1113 Sofia (Bulgaria)

2010-04-01

In this work thin ZnO layers were grown by metal-organic PECVD (RF 13.56 MHz) on Si wafers. Zn acetylacetonate was used as a precursor and oxygen as oxidant. A system for dosed injection of the precursor and oxidant into the plasma reactor was developed. The influence of the substrate surface topology and temperature on the structural properties of the deposited layers was studied. ZnO and graphite powder dispersions were used to modify the silicon wafers before starting the deposition process of the layers. Some of the ZnO layers were deposited on the back, unpolished, side of Si wafers. Depositions at 400 {sup 0}C were performed to examine the effect of the substrate temperatures on the layer growth. The film structure was examined by XRD and SEM. The results show that all layers are crystalline with hexagonal wurtzite structure. The crystallites are preferentially oriented along the c-axis direction perpendicular to the substrate surfaces. ZnO layers deposited on thin ZnO seed films and clean Si surface exhibit well-developed grain structures and more c-axis preferred phase with better crystal quality than that of the layers deposited on graphite seed layer or rough, unpolished Si wafer.

Catalyst-free fabrication of novel ZnO/CuO core-Shell nanowires heterojunction: Controlled growth, structural and optoelectronic properties

Science.gov (United States)

Khan, Muhammad Arif; Wahab, Yussof; Muhammad, Rosnita; Tahir, Muhammad; Sakrani, Samsudi

2018-03-01

Development of controlled growth and vertically aligned ZnO/CuO core-shell heterojunction nanowires (NWs) with large area by a catalyst free vapor deposition and oxidation approach has been investigated. Structural characterization reveals successful fabrication of a core ZnO nanowire having single crystalline hexagonal wurtzite structure along [002] direction and CuO nanostructure shell with thickness (8-10 nm) having polycrystalline monoclinic structure. The optical property analysis suggests that the reflectance spectrum of ZnO/CuO heterostructure nanowires is decreased by 18% in the visible range, which correspondingly shows high absorption in this region as compared to pristine ZnO nanowires. The current-voltage (I-V) characteristics of core-shell heterojunction nanowires measured by conductive atomic force microscopy (C-AFM) shows excellent rectifying behavior, which indicates the characteristics of a good p-n junction. The high-resolution transmission electron microscopy (HRTEM) has confirmed the sharp junction interface between the core-shell heterojunction nanowire arrays. The valence band offset and conduction band offset at ZnO/CuO heterointerfaces are measured to be 2.4 ± 0.05 and 0.23 ± 0.005 eV respectively, using X-ray photoelectron spectroscopy (XPS) and a type-II band alignment structure is found. The results of this study contribute to the development of new advanced device heterostructures for solar energy conversion and optoelectronics applications.

Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

Science.gov (United States)

Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, A. J.

2002-04-01

First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/Al contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

Structural characteristics and UV-light enhanced gas sensitivity of La-doped ZnO nanoparticles

International Nuclear Information System (INIS)

Ge Chunqiao; Xie Changsheng; Hu Mulin; Gui Yanghai; Bai Zikui; Zeng Dawen

2007-01-01

La-doped ZnO nanoparticles were synthesized by sol-gel method starting from zinc acetate dihydrate, lanthanum sesquioxide, alcohol and nitric acid. The crystal structure and morphology of the nanoparticles were characterized by XRD, FESEM, respectively. The thermal decomposition behavior of the the ZnO-based xerogel was detected by TG-DSC. The results show that as-prepared nanoparticles with the hexagonal wurtzite contain the adsorbed water and some organic compounds below 300 o C, which is the key to the calcinations of the ZnO-based xerogel. Pure ZnO and La-doped ZnO thick film sensors were prepared and tested for specific sensitivity to alcohol and benzene with (and without) UV-light excitation. Among all, 10 at.%La-ZnO-based sensors are significantly sensitive to 100 ppm alcohol and 100 ppm benzene. There is an obvious enhancement of the gas-sensing performances with UV-light excitation. That is, the sensitivity to 100 ppm benzene rises twice. The observed sensitivity to alcohol and benzene could be explained with the surface adsorption theory and the conduction-band theory

Investigation of Structural, Magnetic, and Optical Properties of ZnO Codoped with Co and Cd

Directory of Open Access Journals (Sweden)

Lubna Mustafa

2014-01-01

Full Text Available Co and Cd have been codoped in ZnO using a simple solid state reaction technique to synthesize dilute magnetic oxide semiconductors of composition Zn0.9Co0.1−xCdxO (x = 0.0-0.1 with an increment of 0.02. Hexagonal wurtzite structure has been obtained for samples up to x = 0.06, using X-ray diffractometry. However, at x = 0.08 and 0.1, secondary peak of CdO is observed. Raman spectra of the samples have been obtained in 200–800 cm−1 range. UV-VIS spectrophotometer is used to study the optical properties, which shows that band gap energy decreases with the increase in Cd concentration. A weak ferromagnetic behavior was evident which decreased further by adding Cd in the series. Room temperature resistivity measurements performed using four-point probe technique showed that their values lie in the semiconductor range. Structural morphology of the samples has been investigated by a scanning electron microscope and grain size has been determined. Raman spectra and Fourier transform infrared spectroscopy revealed the successful incorporation of Co and Cd ions into the host ZnO lattice.

Irradiation damage of II-VI compounds in a high-voltage electron microscope

International Nuclear Information System (INIS)

Yoshiie, T.; Iwanaga, H.; Shibata, N.; Suzuki, K.; Ichihara, M.; Takeuchi, S.

1983-01-01

Dislocation loops produced by electron irradiation in a 1 MV electron microscope have been studied above room temperature for five II-VI compounds: CdS and ZnO, with the wurtzite structure, and CdTe, ZnSe and ZnS, with the zincblende structure. For all the crystals the density of loops decreased as the irradiation temperature increased, until no loops were produced above a certain temperature which varied from crystal to crystal. However, the loop density did not depend on the electron flux intensity, suggesting the heterogeneous nucleation at some impurity complex of equilibrium concentration. Diffraction contrast analyses showed that the loops are of interstitial type in each crystal, with Burgers vectors as follows: 1/2[0001] and 1/3 for wurtzite crystals, the density ratio of the former type to the latter being increased with increasing temperature; mostly 1/3 and a few 1/2 for zincblende crystals, the latter type being presumably formed as a result of unfaulting in the former. An effect of crystal polarity on the shape of the loops in zincblende crystals has been observed. (author)

Cubic Gallium Nitride on Micropatterned Si (001) for Longer Wavelength LEDs

Energy Technology Data Exchange (ETDEWEB)

Durniak, Mark T. [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering; Chaudhuri, Anabil [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Smith, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Allerman, Andrew A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Lee, S. C. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Brueck, S. R. J. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Wetzel, Christian [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy and Dept. of Materials Science and Engineering

2016-03-01

GaInN/GaN heterostructures of cubic phase have the potential to overcome the limitations of wurtzite structures commonly used for light emitting and laser diodes. Wurtzite GaInN suffers from large internal polarization fields, which force design compromises ( 0001 ) towards ultra-narrow quantum wells and reduce recombination volume and efficiency. Cubic GaInN microstripes grown at Rensselaer Polytechnic Institute by metal organic vapor phase epitaxy on micropatterned Si , with {111} v-grooves oriented along Si ( 001 ) , offer a system free of internal polarization fields, wider quantum wells, and smaller <00$\\bar1$> bandgap energy. We prepared 6 and 9 nm Ga _x In _1-x N/GaN single quantum well structures with peak wavelength ranges from 520 to 570 nm with photons predominately polarized perpendicular to the grooves. We estimate a cubic InN composition range of 0 < x < 0.5 and an upper limit of the internal quantum efficiency of 50%. Stripe geometry and polarization may be suitable for mode confinement and reduced threshold stimulated emission.

Effect of Co doping concentration on structural properties and optical parameters of Co-doped ZnO thin films by sol-gel dip-coating method.

Science.gov (United States)

Nam, Giwoong; Yoon, Hyunsik; Kim, Byunggu; Lee, Dong-Yul; Kim, Jong Su; Leem, Jae-Young

2014-11-01

The structural and optical properties of Co-doped ZnO thin films prepared by a sol-gel dip-coating method were investigated. X-ray diffraction analysis showed that the thin films were grown with a c-axis preferred orientation. The position of the (002) peak was almost the same in all samples, irrespective of the Co concentration. It is thus clear that Co doping had little effect on the position of the (002) peak. To confirm that Co2+ was substituted for Zn2+ in the wurtzite structure, optical measurements were conducted at room temperature by a UV-visible spectrometer. Three absorption peaks are apparent in the Co-doped ZnO thin films that do not appear for the undoped ZnO thin film. As the Co concentration was increased, absorption related to characteristic Co2+ transitions increased because three absorption band intensities and the area underneath the absorption wells between 500 and 700 nm increased with increasing Co concentration. The optical band gap and static dielectric constant decreased and the Urbach energy and extinction coefficient increased with increasing Co concentration.

Influence of the Al distribution on the structure, elastic properties, and phase stability of supersaturated Ti1-xAlxN

International Nuclear Information System (INIS)

Mayrhofer, P. H.; Music, D.; Schneider, J. M.

2006-01-01

Ti 1-x Al x N films and/or their alloys are employed in many industrial applications due to their excellent mechanical and thermal properties. Synthesized by plasma-assisted vapor deposition, Ti 1-x Al x N is reported to crystallize in the cubic NaCl (c) structure for AlN mole fractions below 0.4-0.91, whereas at larger Al contents the hexagonal ZnS-wurtzite (w) structure is observed. Here we use ab initio calculations to analyze the effect of composition and Al distribution on the metal sublattice on phase stability, structure, and elastic properties of c-Ti 1-x Al x N and w-Ti 1-x Al x N. We show that the phase stability of supersaturated c-Ti 1-x Al x N not only depends on the chemical composition but also on the Al distribution of the metal sublattice. An increase of the metastable solubility limit of AlN in c-Ti 1-x Al x N from 0.64 to 0.74 is obtained by decreasing the number of Ti-Al bonds. This can be understood by considering the Al distribution induced changes of the electronic structure, bond energy, and configurational entropy. This may in part explain the large variation of the metastable solubility limit reported in the literature

Critical thickness for the formation of misfit dislocations originating from prismatic slip in semipolar and nonpolar III-nitride heterostructures

KAUST Repository

Smirnov, A. M.

2016-01-20

We calculate the critical thickness for misfit dislocation (MD) formation in lattice mismatched semipolar and nonpolar III-nitride wurtzite semiconductor layers for the case of MDs originated from prismatic slip (PSMDs). It has been shown that there is a switch of stress relaxation modes from generation of basal slip originated MDs to PSMDs after the angle between c-axis in wurtzite crystal structure and the direction of semipolar growth reaches a particular value, e.g., ∼70° for Al0.13Ga0.87N/GaN (h0h̄ 1) semipolar heterostructures. This means that for some semipolar growth orientations of III-nitride heterostructures biaxial relaxation of misfit stress can be realized. The results of modeling are compared to experimental data on the onset of plastic relaxation in AlxGa1−xN/GaN heterostructures.

Transport Equations for CAD Modeling of Al(x)Ga(1-x)N/GaN HEMTs

Science.gov (United States)

Freeman, Jon C.

2003-01-01

BEMTs formed from Al(x)Ga(1-x)N/GaN heterostructures are being investigated for high RF power and efficiency around the world by many groups, both academic and industrial. In these devices, the 2DEG formation is dominated by both spontaneous and piezoelectric polarization fields, with each component having nearly the same order of magnitude. The piezoelectric portion is induced by the mechanical strain in the structure, and to analyze these devices, one must incorporate the stress/strain relationships, along with the standard semiconductor transport equations. These equations for Wurtzite GaN are not easily found in the open literature, hence this paper summarizes them, along with the constitutive equations for piezoelectric materials. The equations are cast into the format for the Wurtzite crystal class, which is the most common way GaN is grown epitaxially.

Citrus bergamia essential oil: from basic research to clinical application

Directory of Open Access Journals (Sweden)

Michele eNavarra

2015-03-01

Full Text Available Citrus bergamia Risso et Poiteau, also known as Bergamot, is a plant belonging to the Rutaceae family, defined as a hybrid of bitter orange and lemon. It is an endemic plant of the Calabria region (Italy. Bergamot fruit is primarily used for the extraction of its essential oil (bergamot essential oil: BEO, employed in perfume, cosmetics, food and confections.The aim of this review was to collect recent data from the literature on Citrus bergamia essential oil and, through a critical analysis, focus on safety and the beneficial effects on human health. Clinical studies on the therapeutic applications of BEO exclusively focus on the field of aromatherapy, suggesting that its use can be useful for reducing anxiety and stress.

Core level photoemission spectroscopy and chemical bonding in Sr2Ta2O7

DEFF Research Database (Denmark)

Atuchin, V. V.; Grivel, Jean-Claude; Zhang, Z. M.

2009-01-01

Electronic parameters of constituent element core levels of strontium pyrotantalate (Sr2Ta2O7) were measured with X-ray photoelectron spectroscopy (XPS). The Sr2Ta2O7 powder sample was synthesized using standard solid state method. The valence electron transfer on the formation of the Sr-O and Ta......-O bonds was characterized by the binding energy differences between the O 1s and cation core levels, Delta(O-Sr) = BE(O 1s) - BE(Sr 3d(5/2)) and Delta(O-Ta) = BE(O 1s) - BE(Ta 4f(7/2)). The chemical bonding effects were considered on the basis of our XPS results for Sr2Ta2O7 and earlier published...

Evaluation of thermal properties of sintered beryllium oxide produced from Indian beryl ore

International Nuclear Information System (INIS)

Nair, Sathi R.; Ghanwat, S.J.; Patro, P.K.; Syambabu, M.; Mawal, N.E.; Mahata, T.; Sinha, P.K.

2014-01-01

Beryllium oxide (BeO) ceramics possess many interesting properties such as good thermal conductivity, high electrical resistivity, high chemical and thermal stability, low dielectric constant, low dielectric loss and low neutron absorption coefficient. These properties lead to its wide use in vacuum electronics technology, nuclear technology, microelectronics and photoelectron technology. The above properties depend on the purity of the material as well as density and microstructure of the sintered body. For high temperature application thermal conductivity and thermal expansion are two important parameters. In the present study, high purity fine BeO powder has been prepared by beryllate route starting with crude beryllium hydroxide. The powder has been sintered at 1550℃ and sintered samples have been evaluated for its thermal properties

Structural and optical properties of ZnO nanostructures electrochemically synthesized on AZO/Ag/AZO-multilayer-film-coated polyethersulfone substrates

International Nuclear Information System (INIS)

Oh, Dohyun; Yoo, Chanho; No, Youngsoo; Kim, Suyoun; Kim, Taewhan; Cho, Woonjo; Kim, Jinyoung

2012-01-01

ZnO nanostructures were formed on Al-doped ZnO (AZO)/Ag/AZO-multilayer-film-coated flexible polyethersulfone (PES) substrates at low temperature by using an electrochemical deposition method. The resistivity of the AZO/Ag/AZO multilayer films decreased with increasing thickness of the Ag film. X-ray diffraction patterns for the ZnO nanostructures showed that the crystal structure of the ZnO was hexagonal wurtzite and that the orientation was along the c-axis perpendicular to the substrate. Scanning electron microscopy images showed that the ZnO nanostructures grown at current densities of - 1.0 and - 1.5 mA/cm 2 were ZnO nanorods with diameters of 150 nm and ZnO nanoflowers with a planar dimension, respectively. Photoluminescence spectra showed that the band-edge emission peak of the ZnO nanostructures dominantly appeared in the ultraviolet region. These results showed that ZnO nanorods and nanoflowers with high quality were synthesized on AZO/Ag/AZO-multilayer-film-coated PES substrates.

Structural and dielectric properties of Al x Zn1- x O ( x = 0, 0.02, 0.04, 0.06, 0.08 and 0.10) nanoparticles

Science.gov (United States)

Sharma, Neha; Kumar, Sanjay; Sharma, Varun

2018-05-01

The chemical precipitation method is followed for the synthesis of Al-doped ZnO nanoparticles (NPs) with varying doping concentrations (0, 0.02, 0.04, 0.06, 0.08, and 0.10 M). A single hexagonal crystalline phase of wurtzite structure has been confirmed for all the samples by X-ray diffraction. Crystalline size and microstrain of the un-doped and doped ZnO (NPs) is determined by the Williamson-Hall (W-H) analysis. The optical properties like band gap and Urbach energy are found out by the UV-visible spectroscopy. The functional bonds are detailed by Fourier transmission infrared spectroscopy. The dielectric properties have been shown by doped sample due to hopping mechanisms as compared to the undoped. The loss factor (tan δ) follows an inverse direction as correspond to frequency due to the presence of dielectric dispersion.

Structural and room temperature ferromagnetic properties of Ni doped ZnO nanoparticles via low-temperature hydrothermal method

Energy Technology Data Exchange (ETDEWEB)

Xu, Kun; Liu, Changzhen, E-mail: liuchangzhen94@163.com; Chen, Rui; Fang, Xiaoxiang; Wu, Xiuling; Liu, Jie

2016-12-01

A series of Zn{sub 1−x}Ni{sub x}O (x=0, 1%, 3%, 5%) nanoparticles have been synthesized via a low-temperature hydrothermal method. Influence of Ni doping concentration on the structure, morphology, optical properties and magnetism of the samples was investigated by means of X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, UV–vis spectrophotometer and vibrating sample magnetometer instruments. The results show that the undoped and doped ZnO nanoparticles are both hexagonal wurtzite structures. The surface analysis was performed using X-ray photoelectron spectroscopic studies. The images of SEM reveal that the structure of pure ZnO and Ni doped samples are nanoparticles which intended to form flakes with thickness of few nanometers, being overlain with each one to develop the network with some pores and voids. Based on the ultraviolet–visible (UV–vis) spectroscopy analysis, it indicates that the band gap energy decreases with the increasing concentration of Ni. Furthermore, The Ni doped ZnO samples didn't exhibit higher ultraviolet-light-driven photocatalytic activity compared to the undoped ZnO sample. Vibrating sample magnetometer was used for the magnetic property investigations, and the result indicates that room temperature ferromagnetism property of 3% Ni doped sample is attributed to oxygen vacancy and interaction between doped ions.

Broad range tuning of structural and optical properties of Znx Mg1−x O nanostructures grown by vapor transport method

International Nuclear Information System (INIS)

Vanjaria, Jignesh V; Azhar, Ebraheem Ali; Yu, Hongbin

2016-01-01

One-dimensional (1D) Zn x Mg 1−x O nanomaterials have drawn global attention due to their remarkable chemical and physical properties, and their diverse current and future technological applications. In this work, 1D ZnMgO nanostructures with different magnesium concentrations and different morphologies were grown directly on zinc oxide-coated silicon substrates by thermal evaporation of zinc oxide, magnesium boride and graphite powders. Highly well-defined Mg-rich ZnMgO nanorods with a rock salt structure and Zn-rich ZnMgO nanostructures with a wurtzite structure have been deposited individually by careful optimization of the source mixture and process parameters. Structural and optical properties of the deposited products were studied by scanning electron microscopy, energy dispersive x-ray spectroscopy, x-ray diffraction, and Raman spectroscopy. Cathodoluminescence measurements demonstrate strong dominant peaks at 3.3 eV in Mg poor ZnMgO nanostructures and 4.8 eV in Mg rich nanostructures implying that the ZnMgO nanostructures can be used for the fabrication of deep UV optoelectronic devices. A mechanism for the formation and achieved diverse morphology of the ZnMgO nanostructures was proposed based on the characterization results. (paper)

Effect of Er3+ doping on structural, morphological and photocatalytical properties of ZnO thin films

Science.gov (United States)

Bouhouche, S.; Bensouici, F.; Toubane, M.; Azizi, A.; Otmani, A.; Chebout, K.; Kezzoula, F.; Tala-Ighil, R.; Bououdina, M.

2018-05-01

In this research work, structure, microstructure, optical and photocatalytic properties of undoped and Erbium doped nanostructured ZnO thin films prepared by sol-gel dip-coating are investigated. X-ray diffraction (XRD) analysis indicates that the deposited films crystallize within the hexagonal wurtzite-type structure with a preferential growth orientation along (002) plane. Morphological observations using scanning electron microscopy (SEM) reveal important influence of Er concentration; displaying homogeneous and dense aspect for undoped to 0.3% then grid-like morphology for 0.4 and 0.5%. UV/vis/NIR transmittance spectroscopy spectra display a transmittance over 70%, and small variation in the energy gap energy 3.263–3.278 eV. Wettability test of ZnO thin films surface ranges from hydrophilic aspect for pure ZnO to hydrophobic one for Er doped ZnO, and the contact angle is found to increase from 58.7° for pure ZnO up to 98.4° for 0.4% Er doped ZnO. The photocatalytic activity measurements evaluated using the degradation of methylene blue (MB) under UV light irradiation demonstrate that undoped ZnO film shows higher photocatalytic activity compared to Er doped ZnO films, which may be attributed to the deterioration of films’crystallinity resulting in lower transmittance.

Structural, linear and nonlinear optical properties of co-doped ZnO thin films

Science.gov (United States)

Shaaban, E. R.; El-Hagary, M.; Moustafa, El Sayed; Hassan, H. Shokry; Ismail, Yasser A. M.; Emam-Ismail, M.; Ali, A. S.

2016-01-01

Different compositions of Co-doped zinc oxide [(Zn(1- x)Co x O) ( x = 0, 0.02, 0.04, 0.06, 0.08 and 0.10)] thin films were evaporated onto highly clean glass substrates by thermal evaporation technique using a modified source. The structural properties investigated by X-ray diffraction revealed hexagonal wurtzite ZnO-type structure. The crystallite size of the films was found to decrease with increasing Co content. The optical characterization of the films has been carried out using spectral transmittance and reflectance obtained in the wavelength range from 300 to 2500 nm. The refractive index has been found to increase with increasing Co content. It was further found that optical energy gap decreases from 3.28 to 3.03 eV with increasing Co content from x = 0 to x = 0.10, respectively. The dispersion of refractive index has been analyzed in terms of Wemple-DiDomenico (WDD) single-oscillator model. The oscillator parameters, the single-oscillator energy ( E o), the dispersion energy ( E d), and the static refractive index ( n 0), were determined. The nonlinear refractive index of the Zn(1- x)Co x O thin films was calculated and revealed well correlation with the linear refractive index and WDD parameters which in turn depend on the density and molar volume of the system.

Methods for forming particles

Science.gov (United States)

Fox, Robert V.; Zhang, Fengyan; Rodriguez, Rene G.; Pak, Joshua J.; Sun, Chivin

2016-06-21

Single source precursors or pre-copolymers of single source precursors are subjected to microwave radiation to form particles of a I-III-VI.sub.2 material. Such particles may be formed in a wurtzite phase and may be converted to a chalcopyrite phase by, for example, exposure to heat. The particles in the wurtzite phase may have a substantially hexagonal shape that enables stacking into ordered layers. The particles in the wurtzite phase may be mixed with particles in the chalcopyrite phase (i.e., chalcopyrite nanoparticles) that may fill voids within the ordered layers of the particles in the wurtzite phase thus produce films with good coverage. In some embodiments, the methods are used to form layers of semiconductor materials comprising a I-III-VI.sub.2 material. Devices such as, for example, thin-film solar cells may be fabricated using such methods.

Structural, morphological and electroluminescence studies of Zno:Co nanophosphor

Science.gov (United States)

Singh, Anju; Vishwakarma, H. L.

2016-09-01

The nanoparticles of zinc oxide (ZnO) doped with various concentrations of cobalt (Co) were synthesized by chemical precipitation method in the presence of capping agent polyvinylpyrrolidone (PVP). The effect of doping concentration on structural and morphological properties has been studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). Cell volume, bond length, texture coefficient, lattice constants and dislocation density are also studied. Here, we also compared the interplaner spacing and relative peak intensities from their standard values with different angles. Crystallite sizes have been calculated by Debye-Scherrer's formula whose values are decreasing with increase in cobalt content up to 3 %. It has been seen that the growth orientation of the prepared ZnO nanorods was (101). The XRD analysis also ensures that ZnO has a hexagonal (wurtzite) crystal structure. The electroluminescence (EL) cells were prepared by placing pure and cobalt-doped ZnO nanoparticles between ITO-coated conducting glass plate and aluminium foil. Alternating voltage of various frequencies was applied, and EL brightness at different voltages was measured and corresponding current was also recorded. The voltage dependence of electroluminescence (EL) brightness of the ZnO:Co shows exponential increase. The linear voltage-current characteristic indicates ohmic nature. The EL brightness at a particular voltage is found to increase by increasing Co doping, but for higher percentage of Co the EL brightness is reduced. It is also seen that Co does not influence the threshold voltage. The brightness is also affected by increasing the frequency of AC signal.

Annular Core Pulse Reactor upgrade quarterly report, April--June 1976

International Nuclear Information System (INIS)

1976-09-01

Information is presented concerning safety, compliance, and documentation requirements; core design; console development; containment systems; fuel element design; UO 2 -BeO fuel development; secondary fuel material studies; and driver core fuel element

Distribution and Substitution Mechanism of Ge in a Ge-(Fe-Bearing Sphalerite

Directory of Open Access Journals (Sweden)

Nigel J. Cook

2015-03-01

Full Text Available The distribution and substitution mechanism of Ge in the Ge-rich sphalerite from the Tres Marias Zn deposit, Mexico, was studied using a combination of techniques at μm- to atomic scales. Trace element mapping by Laser Ablation Inductively Coupled Mass Spectrometry shows that Ge is enriched in the same bands as Fe, and that Ge-rich sphalerite also contains measurable levels of several other minor elements, including As, Pb and Tl. Micron- to nanoscale heterogeneity in the sample, both textural and compositional, is revealed by investigation using Focused Ion Beam-Scanning Electron Microscopy (FIB-SEM combined with Synchrotron X-ray Fluorescence mapping and High-Resolution Transmission Electron Microscopy imaging of FIB-prepared samples. Results show that Ge is preferentially incorporated within Fe-rich sphalerite with textural complexity finer than that of the microbeam used for the X-ray Absorption Near Edge Structure (XANES measurements. Such heterogeneity, expressed as intergrowths between 3C sphalerite and 2H wurtzite on  zones, could be the result of either a primary growth process, or alternatively, polystage crystallization, in which early Fe-Ge-rich sphalerite is partially replaced by Fe-Ge-poor wurtzite. FIB-SEM imaging shows evidence for replacement supporting the latter. Transformation of sphalerite into wurtzite is promoted by (111* twinning or lattice-scale defects, leading to a heterogeneous ZnS sample, in which the dominant component, sphalerite, can host up to ~20% wurtzite. Ge K-edge XANES spectra for this sphalerite are identical to those of the germanite and argyrodite standards and the synthetic chalcogenide glasses GeS2 and GeSe2, indicating the Ge formally exists in the tetravalent form in this sphalerite. Fe K-edge XANES spectra for the same sample indicate that Fe is present mainly as Fe2+, and Cu K-edge XANES spectra are characteristic for Cu+. Since there is no evidence for coupled substitution involving a monovalent

Unit Cell Structure of Crystal Polytypes in InAs and InSb Nanowires

DEFF Research Database (Denmark)

Kriegner, Dominik; Panse, Christian; Mandl, Bernhard

2011-01-01

The atomic distances in hexagonal polytypes of III−V compound semiconductors differ from the values expected from simply a change of the stacking sequence of (111) lattice planes. While these changes were difficult to quantify so far, we accurately determine the lattice parameters of zinc blende......, wurtzite, and 4H polytypes for InAs and InSb nanowires, using X-ray diffraction and transmission electron microscopy. The results are compared to density functional theory calculations. Experiment and theory show that the occurrence of hexagonal bilayers tends to stretch the distances of atomic layers...

Redetermination of clinobarylite, BaBe2Si2O7

Directory of Open Access Journals (Sweden)

Adrien J. Di Domizio

2012-10-01

Full Text Available Clinobarylite, ideally BaBe2Si2O7 (chemical name barium diberyllium disilicate, is a sorosilicate mineral and dimorphic with barylite. It belongs to a group of compounds characterized by the general formula BaM2+2Si2O7, with M2+ = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobarylite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia. The structure of clinobarylite can be considered as a framework of BeO4 and SiO4 tetrahedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO4 tetrahedra share corners, forming chains parallel to the c axis, which are interlinked by the Si2O7 units oriented parallel to the a axis. The Ba2+ cations (site symmetry m.. are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si—Obr (bridging O atom, at site symmetry m.. bond length, the Si—Onbr (non-bridging O atoms bond lengths, and the Si—O—Si angle within the Si2O7 unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004. N. Jb. Miner. Mh. pp. 373–384].

Redetermination of clinobaryl-ite, BaBe(2)Si(2)O(7).

Science.gov (United States)

Domizio, Adrien J Di; Downs, Robert T; Yang, Hexiong

2012-10-01

Clinobaryl-ite, ideally BaBe(2)Si(2)O(7) (chemical name barium diberyllium disilicate), is a sorosilicate mineral and dimorphic with baryl-ite. It belongs to a group of compounds characterized by the general formula BaM(2+) (2)Si(2)O(7), with M(2+) = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobaryl-ite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia). The structure of clinobaryl-ite can be considered as a framework of BeO(4) and SiO(4) tetra-hedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO(4) tetra-hedra share corners, forming chains parallel to the c axis, which are inter-linked by the Si(2)O(7) units oriented parallel to the a axis. The Ba(2+) cations (site symmetry m..) are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si-O(br) (bridging O atom, at site symmetry m..) bond length, the Si-O(nbr) (non-bridging O atoms) bond lengths, and the Si-O-Si angle within the Si(2)O(7) unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004 ▶). N. Jb. Miner. Mh. pp. 373-384].

Deuterium trapping in ion implanted and co-deposited beryllium oxide layers

International Nuclear Information System (INIS)

Markin, A.V.; Gorodetsky, A.E.; Zakharov, A.P.; Wu, C.H.

2000-01-01

Deuterium trapping in beryllium oxide films irradiated with 400 eV D ions has been studied by thermal desorption spectroscopy (TDS). It has been found that for thermally grown BeO films implanted in the range 300 - 900 K the total deuterium retention doesn't depend whereas TDS spectra do markedly on irradiation temperature. For R.T. implantation the deuterium is released in a wide range from 500 to 1100 K. At implantation above 600 K the main portion of retained deuterium is released in a single peak centered at about 1000 K. The similar TDS peak is measured for D/BeO co-deposited layer. In addition we correlate our implantation data on BeO with the relevant data on beryllium metal and carbon. The interrelations between deuterium retention and microstructure are discussed. (orig.)

Hydrothermal synthesis and magnetic properties of Mn doped ZnS nanoparticles

Science.gov (United States)

Rashad, M. M.; Rayan, D. A.; El-Barawy, K.

2010-01-01

Nanocrystallite Mn doped Zn1-XS (X = 0 to 0.4) powders have been synthesized through a hydrothermal route. The effect of the hydrothermal temperature and Mn2+ ions substitution on the crystal structure, crystallite size, microstructure and magnetic properties were investigated using (XRD), (SEM) and (VSM). The results revealed that wurtzite zinc sulfide phase was formed using thiourea as a sulfur source at temperature 150- 200oC for 24 h. The crystallite size was (7.9-15.1 nm) was obtained at the same conditions. The doping of Mn2+ ions decreased the crystallite size of the formed ZnS wurtzite phase was in the range between 7.9 and 3.8 nm. SEM micrographs showed that the produced ZnS and Mn doped ZnS particles were appeared as spherical shape. The magnetic properties were improved by substitution of Mn2+ ions up to 0.2.

Hydrothermal synthesis and magnetic properties of Mn doped ZnS nanoparticles

International Nuclear Information System (INIS)

Rashad, M M; Rayan, D A; El-Barawy, K

2010-01-01

Nanocrystallite Mn doped Zn 1-X S (X = 0 to 0.4) powders have been synthesized through a hydrothermal route. The effect of the hydrothermal temperature and Mn 2+ ions substitution on the crystal structure, crystallite size, microstructure and magnetic properties were investigated using (XRD), (SEM) and (VSM). The results revealed that wurtzite zinc sulfide phase was formed using thiourea as a sulfur source at temperature 150- 200 o C for 24 h. The crystallite size was (7.9-15.1 nm) was obtained at the same conditions. The doping of Mn 2+ ions decreased the crystallite size of the formed ZnS wurtzite phase was in the range between 7.9 and 3.8 nm. SEM micrographs showed that the produced ZnS and Mn doped ZnS particles were appeared as spherical shape. The magnetic properties were improved by substitution of Mn 2+ ions up to 0.2.

Effect of a High Density of Stacking Faults on the Young's Modulus of GaAs Nanowires.

Science.gov (United States)

Chen, Yujie; Burgess, Tim; An, Xianghai; Mai, Yiu-Wing; Tan, H Hoe; Zou, Jin; Ringer, Simon P; Jagadish, Chennupati; Liao, Xiaozhou

2016-03-09

Stacking faults (SFs) are commonly observed crystalline defects in III-V semiconductor nanowires (NWs) that affect a variety of physical properties. Understanding the effect of SFs on NW mechanical properties is critical to NW applications in nanodevices. In this study, the Young's moduli of GaAs NWs with two distinct structures, defect-free single crystalline wurtzite (WZ) and highly defective wurtzite containing a high density of SFs (WZ-SF), are investigated using combined in situ compression transmission electron microscopy and finite element analysis. The Young's moduli of both WZ and WZ-SF GaAs NWs were found to increase with decreasing diameter due to the increasing volume fraction of the native oxide shell. The presence of a high density of SFs was further found to increase the Young's modulus by 13%. This stiffening effect of SFs is attributed to the change in the interatomic bonding configuration at the SFs.

Optical properties of indium phosphide nanowire ensembles at various temperatures

International Nuclear Information System (INIS)

Lohn, Andrew J; Onishi, Takehiro; Kobayashi, Nobuhiko P

2010-01-01

Ensembles that contain two types (zincblende and wurtzite) of indium phosphide nanowires grown on non-single crystalline surfaces were studied by micro-photoluminescence and micro-Raman spectroscopy at various low temperatures. The obtained spectra are discussed with the emphasis on the effects of differing lattice types, geometries, and crystallographic orientations present within an ensemble of nanowires grown on non-single crystalline surfaces. In the photoluminescence spectra, a typical Varshni dependence of band gap energy on temperature was observed for emissions from zincblende nanowires and in the high temperature regime energy transfer from excitonic transitions and band-edge transitions was identified. In contrast, the photoluminescence emissions associated with wurtzite nanowires were rather insensitive to temperature. Raman spectra were collected simultaneously from zincblende and wurtzite nanowires coexisting in an ensemble. Raman peaks of the wurtzite nanowires are interpreted as those related to the zincblende nanowires by a folding of the phonon dispersion.

Optical properties of indium phosphide nanowire ensembles at various temperatures

Energy Technology Data Exchange (ETDEWEB)

Lohn, Andrew J; Onishi, Takehiro; Kobayashi, Nobuhiko P [Baskin School of Engineering, University of California Santa Cruz, Santa Cruz, CA 95064 (United States); Nanostructured Energy Conversion Technology and Research (NECTAR), Advanced Studies Laboratories, University of California Santa Cruz-NASA Ames Research Center, Moffett Field, CA 94035 (United States)

2010-09-03

Ensembles that contain two types (zincblende and wurtzite) of indium phosphide nanowires grown on non-single crystalline surfaces were studied by micro-photoluminescence and micro-Raman spectroscopy at various low temperatures. The obtained spectra are discussed with the emphasis on the effects of differing lattice types, geometries, and crystallographic orientations present within an ensemble of nanowires grown on non-single crystalline surfaces. In the photoluminescence spectra, a typical Varshni dependence of band gap energy on temperature was observed for emissions from zincblende nanowires and in the high temperature regime energy transfer from excitonic transitions and band-edge transitions was identified. In contrast, the photoluminescence emissions associated with wurtzite nanowires were rather insensitive to temperature. Raman spectra were collected simultaneously from zincblende and wurtzite nanowires coexisting in an ensemble. Raman peaks of the wurtzite nanowires are interpreted as those related to the zincblende nanowires by a folding of the phonon dispersion.

Effect of aging time on the optical, structural and photoluminescence properties of nanocrystalline ZnO films prepared by a sol–gel method

International Nuclear Information System (INIS)

Ibrahim, N.B.; AL-Shomar, S.M.; Ahmad, Sahrim Hj.

2013-01-01

The nanocrystalline zinc oxide (ZnO) films were deposited by a sol–gel method and the effect of sol aging time 0, 1, 7 and 11 days on the structural, optical and photoluminescence properties were investigated. X-ray diffraction analysis showed that the deposited films were polycrystalline with hexagonal wurtzite structure and high orientation along c-axis direction. The grain size was in the range of 42–60 nm increased with sol aging time also the thickness increased from 70 to 147 nm with the aging time increment. The roughness of ZnO film investigated by atomic force microscope showed that roughness of the films increased then decreased with the increment of the aging time. The deposited films are highly transparent with an average transmission exceeding 82–95% in the visible range (400–800 nm), which slightly improved with aging time. The measured optical band gap values of the ZnO films were between 3.1 eV and 3.6 eV. The photoluminescence intensity increased with the aging time and the ZnO films have ultraviolet, violet and green emission.

Synthesis and optical study of heat-treated ZnO nanopowder for ...

Indian Academy of Sciences (India)

In this research article synthesis of ZnO nanopowder is presented by a ... samples in terms of crystalline structure, optical properties and perhaps most ... C for different times (4, 6, 8, 10 and. 12 h). ... were performed by θ/2θ scans in the 2θ angular range of 20–95 .... pure and good quality single-phase wurtzite ZnO nano-.

Structural, electrical and optical properties of indium chloride doped ZnO films synthesized by Ultrasonic Spray Pyrolysis technique

International Nuclear Information System (INIS)

Zaleta-Alejandre, E.; Camargo-Martinez, J.; Ramirez-Garibo, A.; Pérez-Arrieta, M.L.; Balderas-Xicohténcatl, R.; Rivera-Alvarez, Z.; Aguilar-Frutis, M.; Falcony, C.

2012-01-01

Indium chloride doped zinc oxide (ZnO:In) thin films were deposited onto glass substrates using zinc acetate by Ultrasonic Spray Pyrolysis technique. The effect of substrate temperature, deposition time and acetic acid added to the spraying solution on the structural, electrical and optical properties of these ZnO:In films is reported. The films were in all cases polycrystalline with a hexagonal (wurtzite) structure, a transparency over 80% and resistivity of the order of 10 −3 –10 −2 Ω·cm. The resistivity was dependent on the volume % of acetic acid added to the spraying solution. The minimum resistivity value was obtained with a 5 vol.% acetic acid (pH = 3.71) at substrate temperature of 450 °C. The deposition rates obtained were as high as 180 Å·min −1 at a substrate temperature of 450 °C. - Highlights: ► Conductive ZnO:In thin films were deposited by Ultrasonic Spray Pyrolysis (USP). ► USP is of low cost, high growth rates and scalable for industrial applications. ► USP is appropriate for the deposition of metallic oxide films. ► We studied the effect of acetic acid, time deposition and substrate temperature. ► Zinc acetate and indium chloride were used as precursor materials.

Substrate temperature effects on the structure and properties of ZnMnO films prepared by pulsed laser deposition

Science.gov (United States)

Riascos, H.; Duque, J. S.; Orozco, S.

2017-01-01

ZnMnO thin films were grown on silicon substrates by pulsed laser deposition (PLD). Pulsed Nd:YAG laser was operated at a wavelength of 1064 nm and 100 mJ. ZnMnO thin films were deposited at the vacuum pressure of 10-5 Torr and with substrate temperature from room temperature to 600 °C. The effects of substrate temperature on the structural and Optical properties of ZnMnO thin films have been investigated by X-ray diffraction (XRD), Raman spectroscopy and Uv-vis spectroscopy. From XRD data of the samples, it can be showed that temperature substrate does not change the orientation of ZnMnO thin films. All the films prepared have a hexagonal wurtzite structure, with a dominant (002) peak around 2θ=34.44° and grow mainly along the c-axis orientation. The substrate temperature improved the crystallinity of the deposited films. Uv-vis analysis showed that, the thin films exhibit high transmittance and low absorbance in the visible region. It was found that the energy band to 300 ° C is 3.2 eV, whereas for other temperatures the values were lower. Raman reveals the crystal quality of ZnMnO thin films.

Structural, optical, and magnetic studies of manganese-doped zinc oxide hierarchical microspheres by self-assembly of nanoparticles.

Science.gov (United States)

Hao, Yao-Ming; Lou, Shi-Yun; Zhou, Shao-Min; Yuan, Rui-Jian; Zhu, Gong-Yu; Li, Ning

2012-02-02

In this study, a series of manganese [Mn]-doped zinc oxide [ZnO] hierarchical microspheres [HMSs] are prepared by hydrothermal method only using zinc acetate and manganese acetate as precursors and ethylene glycol as solvent. X-ray diffraction indicates that all of the as-obtained samples including the highest Mn (7 mol%) in the crystal lattice of ZnO have a pure phase (hexagonal wurtzite structure). A broad Raman spectrum from as-synthesized doping samples ranges from 500 to 600 cm-1, revealing the successful doping of paramagnetic Mn2+ ions in the host ZnO. Optical absorption analysis of the samples exhibits a blueshift in the absorption band edge with increasing dopant concentration, and corresponding photoluminescence spectra show that Mn doping suppresses both near-band edge UV emission and defect-related blue emission. In particular, magnetic measurements confirm robust room-temperature ferromagnetic behavior with a high Curie temperature exceeding 400 K, signifying that the as-formed Mn-doped ZnO HMSs will have immense potential in spintronic devices and spin-based electronic technologies.

Ceramics for fusion applications

International Nuclear Information System (INIS)

Clinard, F.W. Jr.

1986-01-01

Ceramics are required for a variety of uses in both near-term fusion devices and in commercial powerplants. These materials must retain adequate structural and electrical properties under conditions of neutron, particle, and ionizing irradiation; thermal and applied stresses; and physical and chemical sputtering. Ceramics such as Al 2 O 3 , MgAl 2 O 4 , BeO, Si 3 N 4 and SiC are currently under study for fusion applications, and results to date show widely-varying response to the fusion environment. Materials can be identified today which will meet initial operating requirements, but improvements in physical properties are needed to achieve satisfactory lifetimes for critical applications

Ceramics for fusion applications

International Nuclear Information System (INIS)

Clinard, F.W. Jr.

1987-01-01

Ceramics are required for a variety of uses in both near-term fusion devices and in commercial powerplants. These materials must retain adequate structural and electrical properties under conditions of neutron, particle and ionizing irradiation; thermal and applied stresses; and physical and chemical sputtering. Ceramics such as Al 2 O 3 , MgAl 2 O 4 , BeO, Si 3 N 4 and SiC are currently under study for fusion applications, and results to date show widely-varying responses to the fusion environment. Materials can be identified today that will meet initial operating requirements, but improvements in physical properties are needed to achieve satisfactory lifetimes for critical applications. (author)

Simulation of pure and defective wurtzite-type ZnO

Energy Technology Data Exchange (ETDEWEB)

Maldonado, Frank; Stashans, Arvids [Grupo de FisicoquImica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)], E-mail: arvids@utpl.edu.ec

2009-12-15

Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-centre were studied using a semi-empirical quantum-chemical approach based on Hartree-Fock theory. A periodic supercell of 128 atoms was exploited throughout the study. The semi-empirical parameters for the Zn atom are obtained by reproducing the main properties of the ZnO crystal as well as the first three ionization potentials of the Zn atom. The perturbation imposed by the defect leads to atomic relaxation, which is computed and discussed in detail. It is found that electron density redistribution in the vicinity of defects plays an important role in the determination of atomic movements. The introduction of an oxygen vacancy generates a local one-electron energy level placed below the conduction band while the presence of an F-centre produces a local energy level just above the upper valence band of the material. The deep situation of the local energy level corresponding to the F-centre implies that the F-centre cannot serve as a source of unintentional n-type electrical conductivity in ZnO. Changes in the chemical bonding are observed, showing that it becomes slightly more covalent because of oxygen-vacancy-type defects.

Simulation of pure and defective wurtzite-type ZnO

International Nuclear Information System (INIS)

Maldonado, Frank; Stashans, Arvids

2009-01-01

Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-centre were studied using a semi-empirical quantum-chemical approach based on Hartree-Fock theory. A periodic supercell of 128 atoms was exploited throughout the study. The semi-empirical parameters for the Zn atom are obtained by reproducing the main properties of the ZnO crystal as well as the first three ionization potentials of the Zn atom. The perturbation imposed by the defect leads to atomic relaxation, which is computed and discussed in detail. It is found that electron density redistribution in the vicinity of defects plays an important role in the determination of atomic movements. The introduction of an oxygen vacancy generates a local one-electron energy level placed below the conduction band while the presence of an F-centre produces a local energy level just above the upper valence band of the material. The deep situation of the local energy level corresponding to the F-centre implies that the F-centre cannot serve as a source of unintentional n-type electrical conductivity in ZnO. Changes in the chemical bonding are observed, showing that it becomes slightly more covalent because of oxygen-vacancy-type defects.

Synthesis Structural and Optical Properties Of (Co, Al) co-doped ZnO Nano Particles

Science.gov (United States)

Swapna, P.; Venkatramana Reddy, S.

2018-02-01

We prepared (Co, Al) co-doped ZnO nanostructures using the method chemical co-precipitation successfully, at room temperature using PEG (Poly ethylene glycol) as stabilizing agent. Samples are prepared with different concentrations by keeping aluminium at 5 mol percent constant and varying the concentration of cobalt from 1 to 5 mol percent. After the preparation all the samples are carefully subjected to characterizations such as XRD, SEM with EDS, TEM, PL and UV-VIS-NIR. XRD pattern shows that all the samples possess hexagonal wurtzite crystal structure having no secondary phases pertaining to Al or cobalt, which shows successful dissolution of the dopents. TEM results shows the accurate size of particles and is confirmed the XRD data. SEM images of all the samples shows that particles are in nearly spherical shape, EDS spectrum reveals that incorporation of cobalt and aluminum in host lattice. PL spectrum shows that all the samples containing two prominent peaks centered at 420 nm and 446 nm. UV-VIS-NIR spectra has shown three absorptions peaks in the range of wavelength 550 nm to 700 nm, which are ascribed as typical d-d transitions of cobalt ions.

Synthesis of GaN Nanorods by a Solid-State Reaction

Directory of Open Access Journals (Sweden)

Keyan Bao

2010-01-01

Full Text Available An atom-economical and eco-friendly chemical synthetic route was developed to synthesize wurtzite GaN nanorods by the reaction of NaNH2 and the as-synthesized orthorhombic GaOOH nanorods in a stainless steel autoclave at 600∘C. The lengths of the GaN nanorods are in the range of 400–600 nm and the diameters are about 80–150 nm. The process of orthorhombic GaOOH nanorods transformation into wurtzite GaN nanorods was investigated by powder X-ray diffraction (XRD and field emission scanning electron microscope (FESEM, indicating that the GaN product retained essentially the same basic topological morphology in contrast to that of the GaOOH precursor. It was found that rhombohedral Ga2O3 was the intermediate between the starting orthorhombic GaOOH precursor and the final wurtzite GaN product. The photoluminescence measurements reveal that the as-prepared wurtzite GaN nanorods showed strong blue emission.

Chemical route to synthesis of mesoporous ZnO thin films and their liquefied petroleum gas sensor performance

International Nuclear Information System (INIS)

Dhawale, D.S.; Lokhande, C.D.

2011-01-01

Highlights: → Low temperature synthesis of mesoporous ZnO thin films by CBD method with urea containing bath. → Wurtzite crystal structure of mesoporous ZnO has been confirmed from the XRD study. → SEM images reveal the formation of hydrophobic mesoporous ZnO thin films. → Maximum LPG response of 52% has been achieved with high stability. - Abstract: In the present work, we report base free chemical bath deposition (CBD) of mesoporous zinc oxide (ZnO) thin films from urea containing bath for liquefied petroleum gas (LPG) sensor application. Mesoporous morphology with average pore size ∼2 μm and wurtzite crystal structure are confirmed from scanning electron microscopy (SEM) and X-ray diffraction (XRD) analysis. The surface of ZnO is hydrophobic with water contact angle 128 ± 1 o . Optical study reveals the presence of direct bad gap with energy 3.24 eV. The gas sensing study reveals the mesoporous ZnO is highly selective towards LPG as compared with CO 2 and maximum LPG response of 52% is achieved upon the exposure of 3900 ppm LPG at 573 K as well as good reproducibility and short response/recovery times.

Weak ferromagnetism and temperature dependent dielectric properties of Zn{sub 0.9}Ni{sub 0.1}O diluted magnetic semiconductor

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Raju [Department of Electrical and Electronic Engineering, Shahjalal University of Science and Technology, Sylhet 3114 (Bangladesh); Department of Applied Physics, Electronics and Communication Engineering, University of Dhaka, Dhaka 1000 (Bangladesh); Moslehuddin, A.S.M.; Mahmood, Zahid Hasan [Department of Applied Physics, Electronics and Communication Engineering, University of Dhaka, Dhaka 1000 (Bangladesh); Hossain, A.K.M. Akther, E-mail: akmhossain@phy.buet.ac.bd [Department of Physics, Bangladesh University of Engineering and Technology, Dhaka 1000 (Bangladesh)

2015-03-15

Highlights: • Single phase wurtzite structure was confirmed from XRD analysis. • Weak ferromagnetic behaviour at room temperature. • Pure semiconducting properties confirmed from temperature dependent conductivity. • Smaller dielectric properties at higher frequency. • Possible potential application in high frequency spintronic devices. - Abstract: In this study the room temperature ferromagnetic behaviour and dielectric properties of ZnO based diluted magnetic semiconductor (DMS) have been investigated using nominal chemical composition Zn{sub 0.9}Ni{sub 0.1}O. The X-ray diffraction analysis confirmed formation of single phase hexagonal wurtzite structure. An increase in grain size with increasing sintering temperature was observed from scanning electron microscopy. Field dependent DC magnetization values indicated dominant paramagnetic ordering along with a slight ferromagnetic behaviour at room temperature. Frequency dependent complex initial permeability showed some positive values around 12 at room temperature. In dielectric measurement, an increasing trend of complex permittivity, loss tangent and ac conductivity with increasing temperature were observed. The temperature dependent dispersion curves of dielectric properties revealed clear relaxation at higher temperature. Frequency dependent ac conductivity was found to increase with frequency whereas complex permittivity and loss tangent showed an opposite trend.

Calculations of carrier localization in InxGa1-xN

International Nuclear Information System (INIS)

Wang, Lin-Wang

2001-01-01

The electronic structures of cubic InGaN systems are calculated using an atomistic empirical pseudopotential method. Two extreme cases are studied. One is a pure InN quantum dot embedded in a pure GaN matrix, another is a pure In x Ga 1-x N alloy without clustering. We find hole localizations in both cases. The hole wave function starts to be localized as soon as a few In atoms segregate to form a small cluster, while the electron wave function only becomes localized after the number of In atoms in the quantum dot becomes larger than 200. The hole state is also strongly localized in a pure In x Ga 1-x N alloy, on top of randomly formed (110) directioned In-N-In chains. Using one proposed model, we have calculated the hole energy fluctuation, and related that to photoluminescence linewidth. The calculated linewidth is about 100 meV, close to the experimental results. Wurtzite InGaN is also studied for optical anisotropies. We find that in both quantum dot and pure alloy, the polarization is in the xy plane perpendicular to the c axis of the wurtzite structure

Structural Characterization and Magnetic Properties of Undoped and Ti-Doped ZnO Nanoparticles Prepared by Modified Oxalate Route

Directory of Open Access Journals (Sweden)

Ekane Peter Etape

2018-01-01

Full Text Available Ti-doped zinc oxide and pure zinc oxide nanoparticles were synthesized by a modified oxalate route using Averrhoa carambola fruit juice as a natural source of oxalate. The characteristics of the precursors have been investigated by FTIR, TGA, and XRD. The results from the investigation revealed that the precursors are zinc oxalate and Ti-doped zinc oxalate which readily decompose at 450°C. The as-prepared precursors were calcined at 450°C for 4 hours, and the decomposition products have been characterized by XRD, SEM, EDX, and VSM. XRD results revealed crystallinity with hexagonal wurtzite structure, while the average grain size was found to be 26 nm for Ti-doped ZnO and 29 nm for ZnO, using calculations based on Debye-Scherrer equation. Furthermore, the morphological studies by SEM showed particle agglomeration, while the presence of Ti3+ in the zinc oxide lattice is indicated by EDS analysis. Finally the hysteresis loop from VSM results shows that Ti-doped ZnO exhibits ferromagnetism.

A Comparative Study on Structural and Optical Properties of ZnO Micro-Nanorod Arrays Grown on Seed Layers Using Chemical Bath Deposition and Spin Coating Methods

Directory of Open Access Journals (Sweden)

Sibel MORKOÇ KARADENİZ

2016-11-01

Full Text Available In this study, Zinc Oxide (ZnO seed layers were prepared on Indium Tin Oxide (ITO substrates by using Chemical Bath Deposition (CBD method and Sol-gel Spin Coating (SC method. ZnO micro-nanorod arrays were grown on ZnO seed layers by using Hydrothermal Synthesis method. Seed layer effects of structural and optical properties of ZnO arrays were characterized. X-ray diffractometer (XRD, Scanning Electron Microscopy (SEM and Ultraviolet Visible (UV-Vis Spectrometer were used for analyses. ZnO micro-nanorod arrays consisted of a single crystalline wurtzite ZnO structure for each seed layer. Besides, ZnO rod arrays were grown smoothly and vertically on SC seed layer, while ZnO rod arrays were grown randomly and flower like structures on CBD seed layer. The optical absorbance peaks found at 422 nm wavelength in the visible region for both ZnO arrays. Optical bandgap values were determined by using UV-Vis measurements at 3.12 and 3.15 eV for ZnO micro-nanorod arrays on CBD seed layer and for ZnO micro-nanorod arrays on SC-seed layer respectively.DOI: http://dx.doi.org/10.5755/j01.ms.22.4.13443

Microstructural characterisation of zinc-blende Ga1-xMnxN grown by MBE as a function of Mn flux

International Nuclear Information System (INIS)

Han, Y; Fay, M W; Novikov, S V; Edmonds, K W; Gallagher, B L; Campion, R P; Staddon, C R; Foxon, C T; Brown, P D

2006-01-01

Zinc-blende Ga 1-x Mn x N epilayers grown by plasma assisted molecular beam epitaxy as a function of Mn flux have been assessed using a variety of structural characterisation techniques. Increasing Mn flux is associated with the build up of a Mn surfactant layer during the early states of growth and a transition from zinc-blende single phase growth to zincblende/ wurtzite mixed phase growth

High modulus rare earth and beryllium containing silicate glass compositions. [for glass reinforcing fibers

Science.gov (United States)

Bacon, J. F. (Inventor)

1976-01-01

Glass compositions having a Young's modulus of at least 16 million psi and a specific modulus of at least 110 million inches consisting essentially of approximately, by weight, 20 to 43% SiO2, 8 to 21% Al2O3, 4 to 10% BeO, 27 to 58% of at least one oxide selected from a first group consisting of Y2O3, La2O3, Nd2O3, Ce2O3, Ce2O3, and the mixed rare earth oxides, and 3 to 12% of at least one oxide selected from a second group consisting of MgO, ZrO2, ZnO and CaO are described. The molar ratio of BeO to the total content of the first group oxides is from 1.0 to 3.0.

Hydrothermal synthesis and magnetic properties of Mn doped ZnS nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Rashad, M M; Rayan, D A; El-Barawy, K [Central Metallurgical Research and Development Institute PO Box: 87 Helwan, Cairo (Egypt)

2010-01-01

Nanocrystallite Mn doped Zn{sub 1-X}S (X = 0 to 0.4) powders have been synthesized through a hydrothermal route. The effect of the hydrothermal temperature and Mn{sup 2+} ions substitution on the crystal structure, crystallite size, microstructure and magnetic properties were investigated using (XRD), (SEM) and (VSM). The results revealed that wurtzite zinc sulfide phase was formed using thiourea as a sulfur source at temperature 150- 200{sup o}C for 24 h. The crystallite size was (7.9-15.1 nm) was obtained at the same conditions. The doping of Mn{sup 2+} ions decreased the crystallite size of the formed ZnS wurtzite phase was in the range between 7.9 and 3.8 nm. SEM micrographs showed that the produced ZnS and Mn doped ZnS particles were appeared as spherical shape. The magnetic properties were improved by substitution of Mn{sup 2+} ions up to 0.2.

An original way to obtain porous Zn(1–xMgxO thin films by spray pyrolysis technique

Directory of Open Access Journals (Sweden)

Abdelhakim Mahdjoub

2017-04-01

Full Text Available Zn(1–xMgxO thin films with various concentrations of magnesium were deposited using the spray pyrolysis method. The transmittance spectra recorded for all films exhibit maxima exceeding 90%. The band gap energy of the films with wurtzite structure increases from 3.22 up to 3.60 eV by incorporating Mg into ZnO. However, when the atomic ratio of Mg exceeded 0.4, a second crystalline phase (assigned to cubic MgO became discernable in XRD patterns, a compressive strain was observed in the wurtzite lattice, and crystallite sizes decreased significantly. In accordance with these observations, finer grains with a pronounced columnar growth were observed in 3D AFM representations and the surface roughness decreases significantly. Finally, selective etching in water yields to porous films with a great surface-to-volume ratio, a lower refractive index and a better light transmission. These porous films with tunable band gap seem to be excellent candidates to various interesting applications.

Electronic and optical properties of graphene-like InAs: An ab initio study

Science.gov (United States)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Investigations on structural, vibrational, morphological and optical properties of CdS and CdS/Co films by ultrasonic spray pyrolysis

International Nuclear Information System (INIS)

Aksay, S.; Polat, M.; Ozer, T.; Koese, S.; Guerbuez, G.

2011-01-01

CdS and CdS/Co films have been deposited on glass substrates by an ultrasonic spray pyrolysis method. The effects of Co incorporation on the structural, optical, morphological, elemental and vibrational properties of these films were investigated. XRD analysis confirmed the hexagonal wurtzite structure of all films and had no impurity phase. While CdS film has (0 0 2) as the preferred orientation, CdS/Co films have (1 1 0) as the preferred orientation. The direct optical band gap was found to decrease from 2.42 to 2.39 eV by Co incorporation. The decrease of the direct energy gaps by increasing Co contents is mainly due to the sp-d exchange interaction between the localized d-electrons of Co 2+ ions and band electrons of CdS. After the optical investigations, it was seen that the transmittance of CdS films decreased by Co content. The Raman measurements revealed two peaks corresponding to the 1LO and 2LO modes of hexagonal CdS. The vibrational modes of Cd-S were obtained in the wavenumber range (590-715 cm -1 ) using Fourier transform infrared spectroscopy (FTIR). The elemental analysis of the film was done by energy dispersive X-ray spectrometry.

Investigations on structural, vibrational, morphological and optical properties of CdS and CdS/Co films by ultrasonic spray pyrolysis

Science.gov (United States)

Aksay, S.; Polat, M.; Özer, T.; Köse, S.; Gürbüz, G.

2011-09-01

CdS and CdS/Co films have been deposited on glass substrates by an ultrasonic spray pyrolysis method. The effects of Co incorporation on the structural, optical, morphological, elemental and vibrational properties of these films were investigated. XRD analysis confirmed the hexagonal wurtzite structure of all films and had no impurity phase. While CdS film has (0 0 2) as the preferred orientation, CdS/Co films have (1 1 0) as the preferred orientation. The direct optical band gap was found to decrease from 2.42 to 2.39 eV by Co incorporation. The decrease of the direct energy gaps by increasing Co contents is mainly due to the sp-d exchange interaction between the localized d-electrons of Co2+ ions and band electrons of CdS. After the optical investigations, it was seen that the transmittance of CdS films decreased by Co content. The Raman measurements revealed two peaks corresponding to the 1LO and 2LO modes of hexagonal CdS. The vibrational modes of Cd-S were obtained in the wavenumber range (590-715 cm-1) using Fourier transform infrared spectroscopy (FTIR). The elemental analysis of the film was done by energy dispersive X-ray spectrometry.

The optoelectronic properties and role of Cu concentration on the structural and electrical properties of Cu doped ZnO nanoparticles

Science.gov (United States)

Omri, K.; Bettaibi, A.; Khirouni, K.; El Mir, L.

2018-05-01

In the current study, we synthesized a Cu-doped ZnO (CZO) nanoparticles material using a sol-gel method with different doping concentrations of Cu (0, 2, 3 and 4 at.%). The control of the Cu concentration on structural, electrical and optical properties of CZO nanoparticles was investigated in detail. The XRD analysis of the CZO nanoparticles reveals the formation of ZnO hexagonal wurtzite structure for all samples which confirm the incorporation of Cu2+ ions into the ZnO lattice by substitution. Furthermore, CZO nanoparticles showed a small red shift of absorption band with the incorporation of Cu from 0 to 4 at.%; i.e. a decreased band gap value from 3.34 eV to 3.27 eV with increasing of Cu doping content. The frequency dispersion of the electric conductivity were studied using the Jonscher universal power law, according to relation σ(ω) = σDC + A ωs(T). Alternative current conductivity increases with increasing Cu content in spite of the decrease the activation energy with copper loading. It was found that the conductivity reached its maximum value for critical Cu concentration of 3 at.%. The frequency relaxation phenomenon was also investigated and all results were discussed in term of the copper doping concentration.

Morphology evolution of hydrothermally grown ZnO nanostructures on gallium doping and their defect structures

Energy Technology Data Exchange (ETDEWEB)

Pineda-Hernandez, G. [Facultad de Ingenieria Quimica, Benemerita Universidad Autonoma de Puebla, C.P. 72570 Puebla, Pue. (Mexico); Escobedo-Morales, A., E-mail: alejandroescobedo@hotmail.com [Facultad de Ingenieria Quimica, Benemerita Universidad Autonoma de Puebla, C.P. 72570 Puebla, Pue. (Mexico); Pal, U. [Instituto de Fisica, Benemerita Universidad Autonoma de Puebla, Apdo. Postal J-48, C.P. 72570 Puebla, Pue. (Mexico); Chigo-Anota, E. [Facultad de Ingenieria Quimica, Benemerita Universidad Autonoma de Puebla, C.P. 72570 Puebla, Pue. (Mexico)

2012-08-15

In the present article, the effect of gallium doping on the morphology, structural, and vibrational properties of hydrothermally grown ZnO nanostructures has been studied. It has been observed that incorporated gallium plays an important role on the growth kinetics and hence on the morphology evolution of the ZnO crystals. Ga doping in high concentration results in the contraction of ZnO unit cell, mainly along c-axis. Although Ga has high solubility in ZnO, heavy doping promotes the segregation of Ga atoms as a secondary phase. Incorporated Ga atoms strongly affect the vibrational characteristics of ZnO lattice and induce anomalous Raman modes. Possible mechanisms of morphology evolution and origin of anomalous Raman modes in Ga doped ZnO nanostructures are discussed. -- Highlights: Black-Right-Pointing-Pointer Ga doped ZnO nanostructures were successfully grown by hydrothermal chemical route. Black-Right-Pointing-Pointer Ga doping has strong effect on the resulting morphology of ZnO nanostructures. Black-Right-Pointing-Pointer Anomalous vibrational modes in wurtzite ZnO lattice are induced by Ga doping. Black-Right-Pointing-Pointer Incorporated Ga atoms accommodate at preferential lattice sites.

Study of copper doping effects on structural, optical and electrical properties of sprayed ZnO thin films

International Nuclear Information System (INIS)

Mhamdi, A.; Mimouni, R.; Amlouk, A.; Amlouk, M.; Belgacem, S.

2014-01-01

Highlights: • The sprayed Cu-doped ZnO thin layers films were well crystallised in hexagonal wurtzite phase. • Nanoncrystallites on clusters were observed whose density decreases especially at 2% Cu content. • This parallel circuit R–C represents the contribution of the grain boundaries delineating the oriented columnar microcrystallites along c-axis. - Abstract: Copper-doped zinc oxide thin films (ZnO:Cu) at different percentages (1–3%) were deposited on glass substrates using a chemical spray technique. The effect of Cu concentration on the structural, morphology and optical properties of the ZnO:Cu thin films were investigated. XRD analysis revealed that all films consist of single phase ZnO and were well crystallised in würtzite phase with the crystallites preferentially oriented towards (0 0 2) direction parallel to c-axis. The Film surface was analyzed by contact atomic force microscopy (AFM) in order to understand the effect of the doping on the surface structure. Doping by copper resulted in a slight decrease in the optical band gap energy of the films and a noticeably change in optical constants. From the spectroscopy impedance analysis we investigated the frequency relaxation phenomenon and the circuit equivalent circuit of such thin layers. Finally, all results have been discussed in terms of the copper doping concentration

The influence of annealing in nitrogen atmosphere on the electrical, optical and structural properties of spray- deposited ZnO thin films

Energy Technology Data Exchange (ETDEWEB)

Ikhmayies, S.J. [Applied Science Private Univ., Amman (Jordan). Dept. of Physics; Abu El-Haija, N.M.; Ahmad-Bitar, R.N. [Jordan Univ., Amman (Jordan). Dept. of Physics

2009-07-01

Thin-film zinc oxide (ZnO) has many applications in solar cell technology and is considered to be a candidate for the substitution of indium tin oxide and tin oxide. ZnO thin films can be prepared by thermal evaporation, rf-sputtering, atomic layer deposition, chemical vapor deposition, sol-gel, laser ablation and spray pyrolysis technique. Spray pyrolysis has received much attention because of its simplicity and low cost. In this study, large area and highly uniform polycrystalline ZnO thin films were produced by spray pyrolysis using a home-made spraying system on glass substrates at 450 degrees C. The electrical, optical and structural properties of the ZnO films were enhanced by annealing the thin films in nitrogen atmosphere. X-ray diffraction revealed that the films are polycrystalline with a hexagonal wurtzite structure. The preferential orientation did not change with annealing, but XRD patterns revealed that some very weak lines had grown. There was no noticeable increase in the grain size. The transmittance of the films increased as a result of annealing. It was concluded that post-deposition annealing is essential to improve the quality of the ZnO thin films. The electrical properties improved due to a decrease in resistivity. 13 refs., 5 figs.

Redetermination of clinobaryl­ite, BaBe2Si2O7

Science.gov (United States)

Domizio, Adrien J. Di; Downs, Robert T.; Yang, Hexiong

2012-01-01

Clinobaryl­ite, ideally BaBe2Si2O7 (chemical name barium diberyllium disilicate), is a sorosilicate mineral and dimorphic with baryl­ite. It belongs to a group of compounds characterized by the general formula BaM 2+ 2Si2O7, with M 2+ = Be, Mg, Fe, Mn, Zn, Co, or Cu, among which the Be-, Fe-, and Cu-members have been found in nature. The crystal structure of clinobaryl­ite has been re-examined in this study based on single-crystal X-ray diffraction data collected from a natural sample from the type locality (Khibiny Massif, Kola Peninsula, Russia). The structure of clinobaryl­ite can be considered as a framework of BeO4 and SiO4 tetra­hedra, with one of the O atoms coordinated to two Be and one Si, one coordinated to two Si, and two O atoms coordinated to one Si and one Be atom. The BeO4 tetra­hedra share corners, forming chains parallel to the c axis, which are inter­linked by the Si2O7 units oriented parallel to the a axis. The Ba2+ cations (site symmetry m..) are in the framework channels and are coordinated by eleven O atoms in form of an irregular polyhedron. The Si—Obr (bridging O atom, at site symmetry m..) bond length, the Si—Onbr (non-bridging O atoms) bond lengths, and the Si—O—Si angle within the Si2O7 unit are in marked contrast to the corresponding values determined in the previous study [Krivovichev et al. (2004 ▶). N. Jb. Miner. Mh. pp. 373–384]. PMID:23125568

Modeling and Measurement of Stress and Strain Evolution in Cu Interconnects

International Nuclear Information System (INIS)

Besser, Paul R.; Zhai, Charlie Jun

2004-01-01

The damascene fabrication method and the introduction of low-K dielectrics present a host of reliability challenges to Cu interconnects and fundamentally change the mechanical stress state of Cu lines used as interconnects for integrated circuits. In order to capture the effect of individual process steps on the stress evolution in the BEoL (Back End of Line), a process-oriented finite element modeling (FEM) approach was developed. In this model, the complete stress history at any step of BEoL can be simulated as a dual damascene Cu structure is fabricated. The model was calibrated with both wafer-curvature blanket film measurements and X-Ray diffraction (XRD) measurement of metal line stress. The Cu line stress evolution was simulated during the process of multi-step processing for dual damascene Cu/TEOS and Cu/low-k structures. The in-plane stress of Cu lines is nearly independent of subsequent processes, while the out-of-plane stress increases considerably with the subsequent process steps. The modeling results will be compared with recent XRD measurements and extended generically to illustrate the relative influence of the dielectric (ILD) modulus (E) and coefficient of thermal expansion (CTE) on strain/stress in the Cu lines. It will be shown that the stress magnitude and state (hydrostatic, deviatoric) depend on ILD properties. The stress along the line length (longitudinal) is substrate-dominated, while the transverse and normal stresses vary with both CTE and modulus of the dielectric. The hydrostatic stress is primarily determined by ILD modulus and is nearly independent of the ILD CTE, while the Von Mises stress depends on both CTE and E of the ILD. The stress of the Cu line tends to be more deviatoric with spin-on low K ILDs, and more hydrostatic with oxide encapsulation

Effect of temperature on structural, optical and photoluminescence studies on ZnO nanoparticles synthesized by the standard co-precipitation method

Energy Technology Data Exchange (ETDEWEB)

Raj, K. Pradeev [Research and Development Centre, Bharathiar University, Coimbatore 641046, Tamil Nadu (India); Department of Physics, CSI College of Engineering, Ooty 643215, Tamil Nadu (India); Sadayandi, K. [Department of Physics, Alagappa Government Arts College, Karaikudi, Sivagangai 630003, Tamil Nadu (India)

2016-04-15

This present study brings the synthesis of Zinc oxide (ZnO) nanoparticles (NPs) by the standard aqueous chemical route technique. The impact of calcination temperature on the extent of the ZnO nanoparticles is studied for its lattice constraints. X-ray diffraction (XRD) affirms the hexagonal Wurtzite structure of the synthesized ZnO nanoparticles. From the Williamson–Hall (W–H) plot, positive slope is inferred for pure and calcined ZnO NPs and confirms the presence of tensile strain. From the SEM images it is found that the crystallinity enhances with calcination temperature. From the optical studies, it is found that the band gap energy decreases with improved transmission. The Photoluminescence (PL) spectrum reveals the UV emission is strong near the band-edge. The emission peaks around 400–480 nm result in blue emission and the peaks around 540–560 nm result in green emission. Decrease in band gap energy and enhancement in PL studies reveal the red shift of the calcined ZnO exhibiting solid quantum confinements.

Stokes shift and fine structure splitting in composition-tunable Zn{sub x}Cd{sub 1−x}Se nanocrystals: Atomistic tight-binding theory

Energy Technology Data Exchange (ETDEWEB)

Sukkabot, Worasak, E-mail: w.sukkabot@gmail.com

2017-02-01

I report on the atomistic correlation of the structural properties and excitonic splitting of ternary alloy Zn{sub x}Cd{sub 1−x}Se wurtzite nanocrystals using the sp{sup 3}s* empirical tight-binding method with the description of the first nearest neighbouring interaction and bowing effect. Based on a successful model, the computations are presented under various Zn compositions (x) and diameters of alloy Zn{sub x}Cd{sub 1−x}Se nanocrystals with the experimentally synthesized compositions and sizes. With increasing Zn contents (x), the optical band gaps and electron-hole coulomb energies are improved, while ground electron-hole wave function overlaps, electron-hole exchange energies, stokes shift and fine structure splitting are reduced. A composition-tunable emission from blue to yellow wavelength is obviously demonstrated. The optical band gaps, ground electron-hole wave function overlaps, electron-hole interactions, stokes shift and fine structure splitting are progressively decreased with the increasing diameters. Alloy Zn{sub x}Cd{sub 1−x}Se nanocrystal with Zn rich and large diameter is the best candidate to optimistically be used as a source of entangled photon pairs. The agreement with the experimental data is remarkable. Finally, the present systematic study on the structural properties and excitonic splitting predominantly opens a new perspective to understand the size- and composition-dependent properties of Zn{sub x}Cd{sub 1−x}Se nanocrystals with a comprehensive strategy to design the optoelectronic devices.

Structural and nanomechanical properties of InN films grown on Si(1 0 0) by femtosecond pulsed laser deposition

International Nuclear Information System (INIS)

Hafez, M A; Mamun, M A; Elmustafa, A A; Elsayed-Ali, H E

2013-01-01

The structural and nanomechanical properties of InN films grown on Si(1 0 0) using femtosecond pulsed laser deposition were studied for different growth conditions. Atomic nitrogen was generated by either thermal cracking or laser-induced breakdown (LIB) of ammonia. Optical emission spectroscopy was conducted on the laser plasma and used to observe atomic nitrogen formation. An indium buffer layer was initially grown on the Si substrate at low temperature. The surface structure and morphology were investigated by in situ reflection high-energy electron diffraction, ex situ atomic force microscopy and x-ray diffraction (XRD). The results show that the initial buffer indium layers were terminated with the In(2 × 1) structure and had a smooth surface. With increased coverage, the growth mode developed from two-dimensional layers to three-dimensional islands. At room temperature (RT), formation of submicrometre islands resulted in mixed crystal structure of In and InN. As the substrate temperature was increased to 250–350 °C, the crystal structure was found to be dominated by fewer In and more InN, with only InN formed at 350 °C. The XRD patterns show that the grown InN films have wurtzite crystal structure. The film hardness near the surface was observed to increase from less than 1 GPa, characteristic of In for the sample grown at RT using the thermal cracker, to a hardness of 11 GPa at 30 nm from surface, characteristic of InN for samples grown at 350 °C by LIB. The hardness at deep indents reaches the hardness of the Si substrate of ∼12 GPa. (paper)

Identification of airway mucosal type 2 inflammation by using clinical biomarkers in asthmatic patients.

Science.gov (United States)

Silkoff, Philip E; Laviolette, Michel; Singh, Dave; FitzGerald, J Mark; Kelsen, Steven; Backer, Vibeke; Porsbjerg, Celeste M; Girodet, Pierre-Olivier; Berger, Patrick; Kline, Joel N; Chupp, Geoffrey; Susulic, Vedrana S; Barnathan, Elliot S; Baribaud, Frédéric; Loza, Matthew J

2017-09-01

The Airways Disease Endotyping for Personalized Therapeutics (ADEPT) study profiled patients with mild, moderate, and severe asthma and nonatopic healthy control subjects. We explored this data set to define type 2 inflammation based on airway mucosal IL-13-driven gene expression and how this related to clinically accessible biomarkers. IL-13-driven gene expression was evaluated in several human cell lines. We then defined type 2 status in 25 healthy subjects, 28 patients with mild asthma, 29 patients with moderate asthma, and 26 patients with severe asthma based on airway mucosal expression of (1) CCL26 (the most differentially expressed gene), (2) periostin, or (3) a multigene IL-13 in vitro signature (IVS). Clinically accessible biomarkers included fraction of exhaled nitric oxide (Feno) values, blood eosinophil (bEOS) counts, serum CCL26 expression, and serum CCL17 expression. Expression of airway mucosal CCL26, periostin, and IL-13-IVS all facilitated segregation of subjects into type 2-high and type 2-low asthmatic groups, but in the ADEPT study population CCL26 expression was optimal. All subjects with high airway mucosal CCL26 expression and moderate-to-severe asthma had Feno values (≥35 ppb) and/or high bEOS counts (≥300 cells/mm 3 ) compared with a minority (36%) of subjects with low airway mucosal CCL26 expression. A combination of Feno values, bEOS counts, and serum CCL17 and CCL26 expression had 100% positive predictive value and 87% negative predictive value for airway mucosal CCL26-high status. Clinical variables did not differ between subjects with type 2-high and type 2-low status. Eosinophilic inflammation was associated with but not limited to airway mucosal type 2 gene expression. A panel of clinical biomarkers accurately classified type 2 status based on airway mucosal CCL26, periostin, or IL-13-IVS gene expression. Use of Feno values, bEOS counts, and serum marker levels (eg, CCL26 and CCL17) in combination might allow patient

Role of Fe doping on structural and vibrational properties of ZnO nanostructures

Energy Technology Data Exchange (ETDEWEB)

Pandiyarajan, T.; Udayabhaskar, R.; Karthikeyan, B. [National Institute of Technology, Department of Physics, Tiruchirappalli (India)

2012-05-15

In this report, Raman and Fourier Transform Infrared (FTIR) measurements were carried out to study the phonon modes of pure and Fe doped ZnO nanoparticles. The nanoparticles were prepared by sol-gel technique at room temperature. The X-ray diffraction measurements reveal that the nanoparticles are in hexagonal wurtzite structure and doping makes the shrinkage of the lattice parameters, whereas there is no alteration in the unit cell. Raman measurements show both E{sub 2}{sup low} and E{sub 2}{sup High} optical phonon mode is shifted towards lower wave number with Fe incorporation and explained on the basis of force constant variation, stress measurements, respectively. In addition, Fe related local vibrational modes (LVM) were observed for higher concentration of Fe doping. FTIR spectra reveal a band at 444 cm{sup -1} which is specific to E{sub 1} (TO) mode; a red-shift of this mode in Fe doped samples and some surface phonon modes were observed. Furthermore, the observation of additional IR modes, which is considered to have an origin related to Fe dopant in the ZnO nanostructures, is also reported. These additional mode features can be regarded as an indicator for the incorporation of Fe ions into the lattice position of the ZnO nanostructures. (orig.)

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

International Nuclear Information System (INIS)

Verma, Kuldeep Chand; Kotnala, R.K.

2016-01-01

We reported long-range ferromagnetic interactions in La doped Zn 0.95 Fe 0.05 O nanoparticles that mediated through lattice defects or vacancies. Zn 0.92 Fe 0.05 La 0.03 O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La results into ZnO nanoparticles than nanorods that found in pure ZnO and Zn 0.95 Fe 0.05 O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn 0.95 Fe 0.05 O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn 0.92 Fe 0.05 La 0.03 O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping

Structural, electrical and optical properties of indium chloride doped ZnO films synthesized by Ultrasonic Spray Pyrolysis technique

Energy Technology Data Exchange (ETDEWEB)

Zaleta-Alejandre, E., E-mail: ezaleta@fis.cinvestav.mx [Centro de Investigacion y de Estudios Avanzados-IPN, Departamento de Fisica, Apdo, Postal 14-470, Del. Gustavo A. Madero, C.P. 07000, Mexico, D.F. (Mexico); Camargo-Martinez, J.; Ramirez-Garibo, A. [Centro de Investigacion y de Estudios Avanzados-IPN, Departamento de Fisica, Apdo, Postal 14-470, Del. Gustavo A. Madero, C.P. 07000, Mexico, D.F. (Mexico); Perez-Arrieta, M.L. [Universidad Autonoma de Zacatecas, Unidad Academica de Fisica, Calzada Solidaridad esq. Paseo, La Bufa s/n, C.P. 98060, Zacatecas, Mexico (Mexico); Balderas-Xicohtencatl, R.; Rivera-Alvarez, Z. [Centro de Investigacion y de Estudios Avanzados-IPN, Departamento de Fisica, Apdo, Postal 14-470, Del. Gustavo A. Madero, C.P. 07000, Mexico, D.F. (Mexico); Aguilar-Frutis, M. [Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada-IPN, Legaria 694, Col. Irrigacion, Del. Miguel Hidalgo, Mexico, D.F. (Mexico); Falcony, C. [Centro de Investigacion y de Estudios Avanzados-IPN, Departamento de Fisica, Apdo, Postal 14-470, Del. Gustavo A. Madero, C.P. 07000, Mexico, D.F. (Mexico)

2012-12-01

Indium chloride doped zinc oxide (ZnO:In) thin films were deposited onto glass substrates using zinc acetate by Ultrasonic Spray Pyrolysis technique. The effect of substrate temperature, deposition time and acetic acid added to the spraying solution on the structural, electrical and optical properties of these ZnO:In films is reported. The films were in all cases polycrystalline with a hexagonal (wurtzite) structure, a transparency over 80% and resistivity of the order of 10{sup -3}-10{sup -2} Ohm-Sign {center_dot}cm. The resistivity was dependent on the volume % of acetic acid added to the spraying solution. The minimum resistivity value was obtained with a 5 vol.% acetic acid (pH = 3.71) at substrate temperature of 450 Degree-Sign C. The deposition rates obtained were as high as 180 A{center_dot}min{sup -1} at a substrate temperature of 450 Degree-Sign C. - Highlights: Black-Right-Pointing-Pointer Conductive ZnO:In thin films were deposited by Ultrasonic Spray Pyrolysis (USP). Black-Right-Pointing-Pointer USP is of low cost, high growth rates and scalable for industrial applications. Black-Right-Pointing-Pointer USP is appropriate for the deposition of metallic oxide films. Black-Right-Pointing-Pointer We studied the effect of acetic acid, time deposition and substrate temperature. Black-Right-Pointing-Pointer Zinc acetate and indium chloride were used as precursor materials.

A passive environmental 222Rn monitor based on the exoelectron dosimeter

International Nuclear Information System (INIS)

Gammage, R.B.; Cheka, J.S.; Gesell, T.F.

1978-01-01

A high efficiency for BeO ceramic exoelectron dosimeters is demonstrated in the integrated monitoring of Mylar radon at concentrations close to natural background levels. Electrostatic collection of radon daughters onto aluminized mylar foil covering a BeO disk is achieved inside a porous, hemispherical chamber of the type developed by Costa-Ribeiro et al. This application of the exoelectron dosimeter for radon monitoring inside dwellings is a particularly favorable one; the lack of excessively high humidities and the clean conditions inside the hemisphere favor the reliable performance of the exoelectron dosimeter. Radon concentration - exposure times of 3 pCi h/l, or more, can be measured with an accuracy of about +-25% when the temperature and relative humidity are fluctuating. This means that radon concentrations of a few tenths of a pCi/l can be measured using exposure times of only a day or two. (Auth.)

Effects of hydrostatic pressure on ionized donor bound exciton states in strained wurtzite GaN/Al{sub x}Ga{sub 1-x}N cylindrical quantum dots

Energy Technology Data Exchange (ETDEWEB)

Zheng Dongmei, E-mail: smdmzheng@163.com [College of Physics and Electromechanical Engineering, Sanming University, Sanming 365004 (China); Wang Zongchi; Xiao Boqi [College of Physics and Electromechanical Engineering, Sanming University, Sanming 365004 (China)

2012-11-01

Based on the effective-mass approximation and variational procedure, ionized donor bound exciton (D{sup +}, X) states confined in strained wurtzite (WZ) GaN/Al{sub x}Ga{sub 1-x}N cylindrical (disk-like) quantum dots (QDs) with finite-height potential barriers are investigated, with considering the influences of the built-in electric field (BEF), the biaxial strain dependence of material parameters and the applied hydrostatic pressure. The Schroedinger equation via the proper choice of the donor bound exciton trial wave function is solved. The behaviors of the binding energy of (D{sup +}, X) and the optical transition associated with (D{sup +}, X) are examined at different pressures for different QD sizes and donor positions. In our calculations, the effective masses of electron and hole, dielectric constants, phonon frequencies, energy gaps, and piezoelectric polarizations are taken into account as functions of biaxial strain and hydrostatic pressure. Our results show that the hydrostatic pressure, the QD size and the donor position have a remarkable influence on (D{sup +}, X) states. The hydrostatic pressure generally increases the binding energy of (D{sup +}, X). However, the binding energy tends to decrease for the QDs with large height and lower Al composition (x<0.3) if the donor is located at z{sub 0}{<=}0. The optical transition energy has a blue-shift (red-shift) if the hydrostatic pressure (QD height) increases. For the QDs with small height and low Al composition, the hydrostatic pressure dependence of the optical transition energy is more obvious. Furthermore, the relationship between the radiative decay time and hydrostatic pressure (QD height) is also investigated. It is found that the radiative decay time increases with pressure and the increment tendency is more prominent for the QDs with large height. The radiative decay time increases exponentially reaching microsecond order with increasing QD height. The physical reason has been analyzed in depth.

Condensation of ablated first-wall materials in the cascade inertial confinement fusion reactor

International Nuclear Information System (INIS)

Ladd, A.J.C.

1985-01-01

This report concerns problems involved in recondensing first-wall materials vaporized by x rays and pellet debris in the Cascade inertial confinement fusion reactor. It examines three proposed first-wall materials, beryllium oxide (BeO), silicon carbide (SiO), and pyrolytic graphite (C), paying particular attention to the chemical equilibrium and kinetics of the vaporized gases. The major results of this study are as follows. Ceramic materials composed of diatomic molecules, such as BeO and SiC, exist as highly dissociated species after vaporization. The low gas density precludes significant recombination during times of interest (i.e., less than 0.1 s). The dissociated species (Be, O, Si, and C) are, except for carbon, quite volatile and are thermodynamically stable as a vapor under the high temperature and low density found in Cascade. These materials are thus unsuitable as first-wall materials. This difficulty is avoided with pyrolytic graphite. Since the condensation coefficient of monatomic carbon vapor (approx. 0.5) is greater than that of the polyatomic vapor (<0.1), recondensation is assisted by the expected high degree of dissociation. The proposed 10-layer granular carbon bed is sufficient to condense all the carbon vapor before it penetrates to the BeO layer below. The effective condensation coefficient of the porous bed is about 50% greater than that of a smooth wall. An estimate of the mass flux leaving the chamber results in a condensation time for a carbon first wall of about 30 to 50 ms. An experiment to investigate condensation in a Cascade-like chamber is proposed

Perceived food hypersensitivity relates to poor asthma control and quality of life in young non-atopic asthmatics.

Science.gov (United States)

Johnson, Jennifer; Borres, Magnus P; Nordvall, Lennart; Lidholm, Jonas; Janson, Christer; Alving, Kjell; Malinovschi, Andrei

2015-01-01

The relationship between perceived food hypersensitivity in asthmatics, food allergen sensitization, asthma control and asthma-related quality of life has not been studied. Our aim was to study the prevalence of perceived food hypersensitivity in a cohort of young asthmatics, its relation to food allergen sensitization, and any correlation to asthma control and asthma-related quality of life. Perceived food hypersensitivity, as well as IgE sensitization to common food allergens, levels of exhaled nitric oxide (FeNO), and blood eosinophil counts (B-Eos) were assessed in 408 subjects (211 women) with asthma, aged (mean ± SEM) 20.4 ± 0.3 years. Subjects filled out the Asthma Control Test (ACT) and the Mini Asthma Quality of Life Questionnaire (Mini-AQLQ). Inflammation was assessed by means of FeNO and B-Eos. Fifty-three per cent of subjects reported food hypersensitivity. A corresponding food allergen sensitization was found in 68% of these subjects. Non-atopic subjects with perceived food hypersensitivity (n = 31) had lower ACT (19 (15 - 22) vs. 21 (20 - 23), p < 0.001) and Mini-AQLQ -scores (5.3 (4.3 - 6.1) vs. 6.1 (5.5 - 6.5), p < 0.001) than subjects with no food hypersensitivity (n = 190), despite lower levels of FeNO and B-Eos (p < 0.05). Food hypersensitivity was commonly reported among young asthmatics. In a majority of cases, a corresponding food allergen sensitization was found. A novel and clinically important finding was that non-atopic subjects with perceived food hypersensitivity were characterized by poorer asthma control and asthma-related quality of life.

Impact of band structure and transition matrix elements on polarization properties of the photoluminescence of semipolar and nonpolar InGaN quantum wells

Energy Technology Data Exchange (ETDEWEB)

Schade, L.; Schwarz, U.T. [Department of Microsystems Engineering, University of Freiburg, Georges-Koehler-Allee 103, 79108 Freiburg (Germany); Fraunhofer Institute for Applied Solid State Physics (IAF), Tullastrasse 72, 79108 Freiburg (Germany); Wernicke, T. [Institute of Solid State Physics, Technical University, Hardenbergstrasse 36, 10623 Berlin (Germany); Weyers, M. [Ferdinand-Braun-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Strasse 4, 12489 Berlin (Germany); Kneissl, M. [Institute of Solid State Physics, Technical University, Hardenbergstrasse 36, 10623 Berlin (Germany); Ferdinand-Braun-Institut fuer Hoechstfrequenztechnik, Gustav-Kirchhoff-Strasse 4, 12489 Berlin (Germany)

2011-03-15

Partial or full linear polarization is characteristic for the spontaneous emission of light from semipolar and nonpolar InGaN quantum wells. This property is an implication of the crystalline anisotropy as a basic property of the wurtzite structure. The influence of this anisotropy on the band structure and the transition matrix elements was calculated by a k.p-method for arbitrary quantum well orientations with respect to the c-axis; results are shown here in detail. Optical polarization is a direct consequence of a broken symmetry, mainly affecting the transition matrix elements from the conduction to the valence bands. Furthermore, the strain of the InGaN quantum well strongly depends on the crystal orientation of the substrate, resulting in a valence band mixing. The composition of the eigenfunctions has emerged to be most important for the polarization dependence of strained semipolar and nonpolar InGaN QW. The matrix elements, in combination with the thermal occupation of the bands, determine the polarization of the spontaneously emitted light. Our photoluminescence measurements of nonpolar QW match well with this model. However, in contrast to calculations with standard band parameters, the two topmost subbands show a larger separation in the emitted energy. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe{sub 1-x}Te{sub x}: An ab initio study

Energy Technology Data Exchange (ETDEWEB)

Reshak, Ali Hussain, E-mail: maalidph@yahoo.co.uk [Institute of Physical Biology-South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Kityk, I.V. [Electrical Engineering Department, Technical University of Czestochowa, Al. Armii Krajowej 17/19, Czestochowa (Poland); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3 M), universite de Mascara, Mascara 29000 (Algeria); Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Auluck, S. [National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012 (India)

2011-06-16

Highlights: > Theoretical study of effect of vary Te content on band structure, density of states, linear and nonlinear optical susceptibilities of CdSe{sub 1-x}Te{sub x}. > Increasing Te content leads to a decrease in the energy band gap. > Significant enhancement of the electronic properties as a function of tellurium concentration - Abstract: An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band structure, density of states, and the spectral features of the linear and nonlinear optical susceptibilities of the cadmium-selenide-telluride ternary alloys CdSe{sub 1-x}Te{sub x} (x = 0.0, 0.25, 0.5, 0.75 and 1.0). Our calculations show that increasing Te content leads to a decrease in the energy band gap. We find that the band gaps are 0.95 (1.76), 0.89 (1.65), 0.83 (1.56), 0.79 (1.44) and 0.76 (1.31) eV for x = 0.0, 0.25, 0.5, 0.75 and 1.0 in the cubic structure. As these alloys are known to have a wurtzite structure for x less than 0.25, the energy gaps are 0.8 (1.6) eV and 0.7 (1.55) eV for the wurtzite structure (x = 0.0, 0.25) for the GGA (EV-GGA) exchange correlation potentials. This reduction in the energy gaps enhances the functionality of the CdSe{sub 1-x}Te{sub x} alloys, at least for these concentrations, leading to an increase in the effective second-order susceptibility coefficients from 16.75 pm/V (CdSe) to 18.85 pm/V (CdSe{sub 0.75}Te{sub 0.25}), 27.23 pm/V (CdSe{sub 0.5}Te{sub 0.5}), 32.25 pm/V (CdSe{sub 0.25}Te{sub 0.75}), and 37.70 pm/V (CdTe) for the cubic structure and from 12.65 pm/V (CdSe) to 21.11 pm/V (CdSe{sub 0.75}Te{sub 0.25}) in the wurtzite structure. We find a nonlinear relationship between the absorption/emission energies and composition, and a significant enhancement of the electronic properties as a function of tellurium concentration. This variation will help in

Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution

KAUST Repository

Kandiel, Tarek; Anjum, Dalaver H.; Sautet, Philippe; Le Bahers, Tangui; Takanabe, Kazuhiro

2015-01-01

by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), diffuse reflectance spectroscopy (DRS), photoluminescence (PL), and inductively coupled plasma atomic emission spectroscopy (ICP-OES). Electronic

The structural evolution of InN nanorods to microstructures on Si (111) by molecular beam epitaxy

International Nuclear Information System (INIS)

Anyebe, E A; Zhuang, Q; Kesaria, M; Krier, A

2014-01-01

We report the catalyst free growth of wurtzite InN nanorods (NRs) and microislands on bare Si (111) by plasma-assisted molecular beam epitaxy at various temperatures. The morphological evolution from NRs to three dimensional (3D) islands as a function of growth temperature is investigated. A combination of tapered, non-tapered, and pyramidal InN NRs are observed at 490 °C, whereas the InN evolves to faceted microislands with an increase in growth temperature to 540 °C and further developed to indented and smooth hemispherical structures at extremely high temperatures (630 °C). The evolution from NRs to microislands with increase in growth temperature is attributed to the lowering of the surface free energy of the growing crystals with disproportionate growth velocities along different growth fronts. The preferential adsorption of In atoms on the (0001) c-plane and (10-10) m-plane promotes the growth of NRs at relatively low growth temperature and 3D microislands at higher temperatures. The growth rate imbalance along different planes facilitates the development of facets on 3D microislands. A strong correlation between the morphological and structural properties of the 3D films is established. XRD studies reveal that the NRs and the faceted microislands are crystalline, whereas the hemispherical microislands grown at extremely high growth temperature contain In adlayers. Finally, photoluminescent emissions were observed at ∼0.75 eV from the InN NRs. (paper)

Experimental study on structural, optoelectronic and room temperature sensing performance of Nickel doped ZnO based ethanol sensors

Science.gov (United States)

Sudha, M.; Radha, S.; Kirubaveni, S.; Kiruthika, R.; Govindaraj, R.; Santhosh, N.

2018-04-01

Nano crystalline undoped (1Z) Zinc Oxide (ZnO) and 5, 10 and 15 Wt. % (1ZN, 2ZN and 3ZN) of Nickel doped ZnO based sensors were fabricated using the hydrothermal approach on Fluorine doped Tin Oxide (FTO) glass substrates. X-ray diffraction (XRD) analysis proved the hexagonal Wurtzite structure of ZnO. Parametric variations in terms of dislocation density, bond length, lattice parameters and micro strain with respect to dopant concentration were analysed. The prominent variations in the crystallite size, optical band gap and Photoluminescence peak ratio of devices fabricated was observed. The Field Emission Scanning Electron Microscope (FESEM) images showed a change in diameter and density of the nanorods. The effect of the operating temperature, concentration of ethanol and the different doping levels of sensitivity, response and recovery time were investigated. It was inferred that 376% of sensitivity with a very quick response and recovery time of <5 s and 10 s respectively at 150 °C of 3ZN sensor has better performance compared to other three sensors. Also 3ZN sensor showed improved sensitivity of 114%, even at room temperature with response and recovery time of 35 s and 45 s respectively.

Gate less-FET pH Sensor Fabricated on Undoped AlGaN/ GaN HEMT Structure

International Nuclear Information System (INIS)

Maneea Eizadi Sharifabad; Mastura Shafinaz Zainal Abidin; Shaharin Fadzli Abd Rahman; Abdul Manaf Hashim; Abdul Rahim Abdul Rahman

2011-01-01

Gallium nitride with wurtzite crystal structure is a chemically stable semiconductor with high internal spontaneous and piezoelectric polarization, which make it highly suitable materials to create very sensitive and robust sensors for the detection of ions, gases and liquids. Sensing characteristics of an open-gate liquid-phase sensor fabricated on undoped-AlGaN/ GaN high-electron-mobility-transistor (HEMT) structure in aqueous solution was investigated. In ambient atmosphere, the open-gate undoped AlGaN/ GaN HEMT clearly showed only the presence of linear region of currents while Si-doped AlGaN/ GaN showed the linear and saturation regions of currents, very similar to those of gated devices. This seems to show that very low Fermi level pinning by surface states exists in undoped AlGaN/ GaN sample. In aqueous solution, the typical current-voltage (I-V) characteristics of HEMTs with good gate controllability were observed. The potential of the AlGaN surface at the open-gate area is effectively controlled via aqueous solution by Ag/ AgCl reference gate electrode. The open-gate undoped AlGaN/ GaN HEMT structure is capable of stable operation in aqueous electrolytes and exhibit linear sensitivity, and high sensitivity of 1.9 mA/ pH or 3.88 mA/ mm/ pH at drain-source voltage, VDS = 5 V was obtained. Due to large leakage current where it increases with the negative reference gate voltage, the Nernstians like sensitivity cannot be determined. Suppression of current leakage is likely to improve the device performance. The open-gate undoped-AlGaN/ GaN structure is expected to be suitable for pH sensing application. (author)

The Strength of Binary Junctions in Hexagonal Close-Packed Crystals

Science.gov (United States)

2014-03-01

equilib- rium, on either slip plane, the dislocation on that plane intersects both triple points at the same angle with the junc- tion line, regardless...electronic properties of threading dislocations in wide band-gap gallium nitride (a wurtzite crystal structure consisting of two interpenetrating hcp...yield surface was composed of individual points , it pro- vided insight on the resistance of the lock to breaking as a result of the applied stresses. Via

Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Tsipas, P.; Kassavetis, S.; Tsoutsou, D.; Xenogiannopoulou, E.; Golias, E.; Giamini, S. A.; Dimoulas, A. [National Center for Scientific Research “Demokritos,” 15310 Athens (Greece); Grazianetti, C.; Fanciulli, M. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, I-20126, Milano (Italy); Chiappe, D.; Molle, A. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy)

2013-12-16

Ultrathin (sub-monolayer to 12 monolayers) AlN nanosheets are grown epitaxially by plasma assisted molecular beam epitaxy on Ag(111) single crystals. Electron diffraction and scanning tunneling microscopy provide evidence that AlN on Ag adopts a graphite-like hexagonal structure with a larger lattice constant compared to bulk-like wurtzite AlN. This claim is further supported by ultraviolet photoelectron spectroscopy indicating a reduced energy bandgap as expected for hexagonal AlN.

Multi-stage pulsed laser deposition of aluminum nitride at different temperatures

Energy Technology Data Exchange (ETDEWEB)

Duta, L. [National Institute for Lasers, Plasma, and Radiation Physics, 409 Atomistilor Street, 077125 Magurele (Romania); Stan, G.E. [National Institute of Materials Physics, 105 bis Atomistilor Street, 077125 Magurele (Romania); Stroescu, H.; Gartner, M.; Anastasescu, M. [Institute of Physical Chemistry “Ilie Murgulescu”, Romanian Academy, 202 Splaiul Independentei, 060021 Bucharest (Romania); Fogarassy, Zs. [Research Institute for Technical Physics and Materials Science, Hungarian Academy of Sciences, Konkoly Thege Miklos u. 29-33, H-1121 Budapest (Hungary); Mihailescu, N. [National Institute for Lasers, Plasma, and Radiation Physics, 409 Atomistilor Street, 077125 Magurele (Romania); Szekeres, A., E-mail: szekeres@issp.bas.bg [Institute of Solid State Physics, Bulgarian Academy of Sciences, Tzarigradsko Chaussee 72, Sofia 1784 (Bulgaria); Bakalova, S. [Institute of Solid State Physics, Bulgarian Academy of Sciences, Tzarigradsko Chaussee 72, Sofia 1784 (Bulgaria); Mihailescu, I.N., E-mail: ion.mihailescu@inflpr.ro [National Institute for Lasers, Plasma, and Radiation Physics, 409 Atomistilor Street, 077125 Magurele (Romania)

2016-06-30

Highlights: • Multi-stage pulsed laser deposition of aluminum nitride at different temperatures. • 800 °C seed film boosts the next growth of crystalline structures at lower temperature. • Two-stage deposited AlN samples exhibit randomly oriented wurtzite structures. • Band gap energy values increase with deposition temperature. • Correlation was observed between single- and multi-stage AlN films. - Abstract: We report on multi-stage pulsed laser deposition of aluminum nitride (AlN) on Si (1 0 0) wafers, at different temperatures. The first stage of deposition was carried out at 800 °C, the optimum temperature for AlN crystallization. In the second stage, the deposition was conducted at lower temperatures (room temperature, 350 °C or 450 °C), in ambient Nitrogen, at 0.1 Pa. The synthesized structures were analyzed by grazing incidence X-ray diffraction (GIXRD), transmission electron microscopy (TEM), atomic force microscopy and spectroscopic ellipsometry (SE). GIXRD measurements indicated that the two-stage deposited AlN samples exhibited a randomly oriented wurtzite structure with nanosized crystallites. The peaks were shifted to larger angles, indicative for smaller inter-planar distances. Remarkably, TEM images demonstrated that the high-temperature AlN “seed” layers (800 °C) promoted the growth of poly-crystalline AlN structures at lower deposition temperatures. When increasing the deposition temperature, the surface roughness of the samples exhibited values in the range of 0.4–2.3 nm. SE analyses showed structures which yield band gap values within the range of 4.0–5.7 eV. A correlation between the results of single- and multi-stage AlN depositions was observed.

Effects of the Ho{sup 3+}/Yb{sup 3+} concentration ratio on the structure and photoluminescence of ZnO films

Energy Technology Data Exchange (ETDEWEB)

Xu, Boxu [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Wang, Pei [Auditing Department, Tianjin Polytechnic University, Tianjin 300387 (China); Meng, Xiaoqi; Zou, Kaishun [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Liu, Juncheng, E-mail: jchliu@tjpu.edu.cn [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China)

2016-07-15

To improve the efficiency of photoluminescent films, this study investigates the effects of the Ho{sup 3+}/Yb{sup 3+} concentration ratio on the structure and up-conversion photoluminescence of ZnO films prepared by the sol–gel method and the spin-coating technique. ZnO maintained its hexagonal wurtzite structure after doping with rare earth ions. The ZnO films consist of round granules, the average size of which increases as the Ho{sup 3+}/Yb{sup 3+} concentration ratio increases. Once the ratio exceeds 1:2, the film's granules significantly coarsen, and the surface roughness slightly increases. When the film is pumped with a 980-nm laser, two intense emission bands are observed in the up-conversion emission spectrum, with a green band centered at 550 nm and a red band centered at 660 nm, corresponding to the Ho{sup 3+}: {sup 5}S{sub 2}/{sup 5}F{sub 4}→{sup 5}I{sub 8}, and {sup 5}F{sub 5}→{sup 5}I{sub 8} transitions, respectively. In addition, as the Ho{sup 3+}/Yb{sup 3+} concentration ratio increases, the intensity of the film's upconversion luminescence first increases and then decreases, reaching a maximum at a concentration ratio of 1:2, with a peak of about four times the minimum value.

ZnO nanorod arrays prepared by chemical bath deposition combined with rapid thermal annealing: structural, photoluminescence and field emission characteristics

International Nuclear Information System (INIS)

Chen, Hung-Wei; He, Hsin-Min; Lee, Yi-Mu; Yang, Hsi-Wen

2016-01-01

ZnO nanorod arrays were prepared by low temperature chemical bath deposition (CBD) combined with rapid thermal annealing (RTA) under different ambient conditions. The structure and morphology of the synthesized ZnO have been characterized by field-emission scanning electron microscopy (FESEM) and x-ray diffraction (XRD). The obtained ZnO samples are highly crystalline with a hexagonal wurtzite phase and also display well-aligned array structure. A pronounced effect on increased nanorod length was found for the RTA-treated ZnO as compared to the as-grown ZnO. Analysis of XRD indicates that the (0 0 2) feature peak of the as-grown ZnO was shifted towards a lower angle as compared to the peaks of RTA-treated ZnO samples due to the reduction of tensile strain along the c-axis by RTA. Photoluminescence (PL) studies reveal that the ZnO nanorod arrays receiving RTA in an O 2 environment have the sharpest UV emission band and greatest intensity ratio of near band-edge emission (NBE) to deep level emission (DLE). Additionally, the effects of RTA on the field emission properties were evaluated. The results demonstrate that RTA an O 2 environment can lower the turn-on field and improve the field enhancement factor. The stability of the field emission current was also tested for 4 h. (paper)

Synthesis, optical, structural, and electrical properties of single-crystalline CdS nanobelts

Energy Technology Data Exchange (ETDEWEB)

Alqahtani, Mohammed S. [King Saud University, Department of Physics and Astronomy, Riyadh (Saudi Arabia); Hadia, N.M.A.; Mohamed, S.H. [Sohag University, Physics Department, Faculty of Science, Sohag (Egypt)

2017-04-15

CdS nanobelts (NBs) were synthesized by vapor transport of CdS powders. The growth was carried out without any catalyst on quartz and Si (100) substrates. The synthesized CdS NBs were examined by transmission electron microscopy (TEM), field emission scanning electron microscopy (FE-SEM) and selected area electron diffraction (SAED), high-resolution transmission electron microscopy (HR-TEM), X-ray powder diffraction (XRD), energy dispersion analysis of X-ray (EDAX), spectrophotometer, and photoluminescence spectroscopy. CdS NBs were indexed as hexagonal wurtzite structure. The growth was via vapor-solid growth mechanism and along the [100] direction. The refractive index was evaluated in the transparent region, as suggested by Swanepoel, using the envelope method. The refractive index values and the extinction coefficient were decreased by increasing the wavelength. The calculated optical band gap was 2.50 eV. The photoluminescence (PL) spectrum of the synthesized CdS NBs exhibited a green emission peak at 510 nm and a broad red emission peak at 696 nm. The conductivity measurements were achieved, in the temperature range from 300 to 600 K, using the conventional two-probe technique. Two different slopes with different activation energies of 0.618 and 0.215 eV were obtained. The CdS NBs are likely being novel functional materials. Thus, they can be used in the manufacture of innovative optoelectronic nanodevices. (orig.)

LM-OSL signals from some insulators: an analysis of the dependency of the detrapping probability on stimulation light intensity

DEFF Research Database (Denmark)

Bulur, E.; Bøtter-Jensen, L.; Murray, A.S.

2001-01-01

Optically stimulated luminescence (OSL) signals from various insulators including quartz, Al2O3 : C, BeO and NaCl have been studied using the linear modulation OSL (LM-OSL) technique. LM-OSL is based on the linear increase of the stimulation light power from zero to a maximum during the measurement...... is not always correct. The initial decay rates of the blue (similar to 470 nm) light stimulated constant power OSL decay curves were examined to test the relation between the detrapping rates and the stimulation light intensity. In SiO2, Al2O3 : C and BeO a linear relation between the detrapping rates....... The resultant OSL curve initially increases and then decays after reaching a maximum, The analysis of LM-OSL data usually assumes a linear relationship between the detrapping rate and the stimulation light intensity. However, experiments carried out using various insulators have shown that this assumption...

Dielectric changes in neutron-irradiated rf window materials

International Nuclear Information System (INIS)

Frost, H.M.; Clinard, F.W. Jr.

1987-01-01

Ceramics used for windows in ECRH heating systems for magnetically-confined fusion reactors must retain adequate properties during and after intense neutron irradiation. Of particular concern is a decrease in transmissivity, a parameter inversely related to the product of dielectric constant K and loss tangent tanδ. Samples of polycrystalline Al 2 O 3 and BeO were irradiated to 1 x 10 26 n/m 2 at 660K in the EBR-II fission reactor, and the above properties subsequently measured at 95 GHz. It was found that ktanδ for both materials doubled, implying a doubling of thermal stresses and a consequent reduction of time-to-failure from an assumed one year to 20 min for beryllia and 2 s for alumina. In the case of BeO, a large increase in reflectance of the incident millimeter-wave power results from dielectrically uncompensated swelling. This phenomenon could significantly degrade source performance

The protective effect of bergamot oil extract on lecitine-like oxyLDL receptor-1 expression in balloon injury-related neointima formation.

Science.gov (United States)

Mollace, Vincenzo; Ragusa, Salvatore; Sacco, Iolanda; Muscoli, Carolina; Sculco, Francesca; Visalli, Valeria; Palma, Ernesto; Muscoli, Saverio; Mondello, Luigi; Dugo, Paola; Rotiroti, Domenicantonio; Romeo, Francesco

2008-06-01

Lectin-like oxyLDL receptor-1 (LOX-1) has recently been suggested to be involved in smooth muscle cell (SMC) proliferation and neointima formation in injured blood vessels. This study evaluates the effect of the nonvolatile fraction (NVF), the antioxidant component of bergamot essential oil (BEO), on LOX-1 expression and free radical generation in a model of rat angioplasty. Common carotid arteries injured by balloon angioplasty were removed after 14 days for histopathological, biochemical, and immunohistochemical studies. Balloon injury led to a significant restenosis with SMC proliferation and neointima formation, accompanied by increased expression of LOX-1 receptor, malondialdehyde and superoxide formation, and nitrotyrosine staining. Pretreatment of rats with BEO-NVF reduced the neointima proliferation together with free radical formation and LOX-1 expression in a dose-dependent manner. These results suggest that natural antioxidants may be relevant in the treatment of vascular disorders in which proliferation of SMCs and oxyLDL-related endothelial cell dysfunction are involved.

Annealing effects on the structural, optical and magnetic properties of Mn implanted GaN

International Nuclear Information System (INIS)

Majid, Abdul; Ali, Akbar; Sharif, Rehana; Husnain, G

2009-01-01

Mn ions were implanted into GaN thin films with six doses ranging from 10 14 to 5 x 10 16 cm -2 and the samples were subsequently annealed isochronically in three steps at 800, 850 and 900 deg. C. Structural, optical and magnetic properties of the implanted samples were studied after each annealing. X-ray diffraction measurements exhibited new peaks on the lower angle side of the main GaN peak which are attributed to the implantation induced damage as well as the formation of a GaMnN phase. A dose dependent decrease in the optical band gap and an increase in the Urbach tail were observed from optical transmission measurements. The clear magnetic hysteresis loops were recorded by the magnetometer which revealed the room temperature ferromagnetic ordering in all the implanted samples. Unusual behaviour in the magnetic measurements was observed when saturation magnetic moment decreased in all the samples with an increase in annealing temperature from 850 to 900 deg. C. This is explained by the out-diffusion of Mn atoms from the samples during high temperature annealing. Annealing temperature of 850 deg. C for Mn implanted GaN has been suggested as suitable since the samples annealed at this temperature exhibited maximum M s and minimum Urbach energy. Bound magnetic polarons are suggested to be the origin of room temperature ferromagnetic exchange in the samples. XPS measurements indicated that the Mn ions have been incorporated into the wurtzite structure of the host lattice by substituting the Ga sites.

Annealing effects on the structural, optical and magnetic properties of Mn implanted GaN

Energy Technology Data Exchange (ETDEWEB)

Majid, Abdul; Ali, Akbar [Advance Materials Physics Laboratory, Physics Department, Quaid-i-Azam University, Islamabad (Pakistan); Sharif, Rehana [Department of Physics, University of Engineering and Technology, Lahore (Pakistan); Husnain, G, E-mail: abdulmajid40@yahoo.co, E-mail: akbar@qau.edu.p [Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871 (China)

2009-07-07

Mn ions were implanted into GaN thin films with six doses ranging from 10{sup 14} to 5 x 10{sup 16} cm{sup -2} and the samples were subsequently annealed isochronically in three steps at 800, 850 and 900 deg. C. Structural, optical and magnetic properties of the implanted samples were studied after each annealing. X-ray diffraction measurements exhibited new peaks on the lower angle side of the main GaN peak which are attributed to the implantation induced damage as well as the formation of a GaMnN phase. A dose dependent decrease in the optical band gap and an increase in the Urbach tail were observed from optical transmission measurements. The clear magnetic hysteresis loops were recorded by the magnetometer which revealed the room temperature ferromagnetic ordering in all the implanted samples. Unusual behaviour in the magnetic measurements was observed when saturation magnetic moment decreased in all the samples with an increase in annealing temperature from 850 to 900 deg. C. This is explained by the out-diffusion of Mn atoms from the samples during high temperature annealing. Annealing temperature of 850 deg. C for Mn implanted GaN has been suggested as suitable since the samples annealed at this temperature exhibited maximum M{sub s} and minimum Urbach energy. Bound magnetic polarons are suggested to be the origin of room temperature ferromagnetic exchange in the samples. XPS measurements indicated that the Mn ions have been incorporated into the wurtzite structure of the host lattice by substituting the Ga sites.

Pressure-induced transition-temperature reduction in ZnS nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Yang Cuizhuo; Liu Yanguo; Sun Hongyu; Guo Defeng; Li Xiaohong; Li Wei; Zhang Xiangyi [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, 066004 Qinhuangdao (China); Liu Baoting [College of Physics Science and Technology, Hebei University, 071002 Baoding (China)], E-mail: xyzh66@ysu.edu.cn

2008-03-05

The study of the structural transition in nanoscale materials is of particular interest for their potential applications. In the present study, we have observed a lower temperature T = 250 deg. C for the phase transition from the sphalerite structure to the wurtzite structure in ZnS nanoparticles under a pressure of 1 GPa, as compared to those, T = 400 and 1020 deg. C, for ZnS nanoparticles and bulk ZnS under normal pressure, respectively. The reduced transition temperature is attributed to the applied pressure leading to tight particle-particle contacts, which change the surface (or interfacial) environment of the nanoparticles and thus their surface (or interfacial) energy.

Pressure-induced transition-temperature reduction in ZnS nanoparticles

International Nuclear Information System (INIS)

Yang Cuizhuo; Liu Yanguo; Sun Hongyu; Guo Defeng; Li Xiaohong; Li Wei; Zhang Xiangyi; Liu Baoting

2008-01-01

The study of the structural transition in nanoscale materials is of particular interest for their potential applications. In the present study, we have observed a lower temperature T = 250 deg. C for the phase transition from the sphalerite structure to the wurtzite structure in ZnS nanoparticles under a pressure of 1 GPa, as compared to those, T = 400 and 1020 deg. C, for ZnS nanoparticles and bulk ZnS under normal pressure, respectively. The reduced transition temperature is attributed to the applied pressure leading to tight particle-particle contacts, which change the surface (or interfacial) environment of the nanoparticles and thus their surface (or interfacial) energy

Synthesis of high Al content AlxGa1−xN ternary films by pulsed laser co-ablation of GaAs and Al targets assisted by nitrogen plasma

International Nuclear Information System (INIS)

Cai, Hua; You, Qinghu; Hu, Zhigao; Guo, Shuang; Yang, Xu; Sun, Jian; Xu, Ning; Wu, Jiada

2014-01-01

Highlights: • Al x Ga 1−x N films were synthesized by co-ablation of an Al target and a GaAs target. • Nitrogen plasma was used to assist the synthesis of Al x Ga 1−x N ternary films. • The Al x Ga 1−x N films are slightly rich in N with an Al content above 0.6. • The Al x Ga 1−x N films are hexagonal wurtzite in crystal structure. • The Al x Ga 1−x N films have an absorption edge of 260 nm and a band gap of 4.7 eV. - Abstract: We present the synthesis of Al x Ga 1−x N ternary films by pulsed laser co-ablation of a polycrystalline GaAs target and a metallic Al target in the environment of nitrogen plasma which provides nitrogen for the films and assists the formation of nitride films. Field emission scanning electron microscopy exposes the smooth surface appearance and dense film structure. X-ray diffraction, Fourier-transform infrared spectroscopy and Raman scattering spectroscopy reveal the hexagonal wurtzite structure. Optical characterization shows high optical transmittance with an absorption edge of about 260 nm and a band gap of 4.7 eV. Compositional analysis gives the Al content of about 0.6. The structure and optical properties of the Al x Ga 1−x N films are compared with those of binary GaN and AlN films synthesized by ablating GaAs or Al target with the same nitrogen plasma assistance

Structural and Electrochemical Characterization of Zn1-xFexO-Effect of Aliovalent Doping on the Li⁺ Storage Mechanism.

Science.gov (United States)

Giuli, Gabriele; Eisenmann, Tobias; Bresser, Dominic; Trapananti, Angela; Asenbauer, Jakob; Mueller, Franziska; Passerini, Stefano

2017-12-29

In order to further improve the energy and power density of state-of-the-art lithium-ion batteries (LIBs), new cell chemistries and, therefore, new active materials with alternative storage mechanisms are needed. Herein, we report on the structural and electrochemical characterization of Fe-doped ZnO samples with varying dopant concentrations, potentially serving as anode for LIBs (Rechargeable lithium-ion batteries). The wurtzite structure of the Zn 1-x Fe x O samples (with x ranging from 0 to 0.12) has been refined via the Rietveld method. Cell parameters change only slightly with the Fe content, whereas the crystallinity is strongly affected, presumably due to the presence of defects induced by the Fe 3+ substitution for Zn 2+ . XANES (X-ray absorption near edge structure) data recorded ex situ for Zn 0.9 Fe 0.1 O electrodes at different states of charge indicated that Fe, dominantly trivalent in the pristine anode, partially reduces to Fe 2+ upon discharge. This finding was supported by a detailed galvanostatic and potentiodynamic investigation of Zn 1-x Fe x O-based electrodes, confirming such an initial reduction of Fe 3+ to Fe 2+ at potentials higher than 1.2 V (vs. Li⁺/Li) upon the initial lithiation, i.e., discharge. Both structural and electrochemical data strongly suggest the presence of cationic vacancies at the tetrahedral sites, induced by the presence of Fe 3+ (i.e., one cationic vacancy for every two Fe 3+ present in the sample), allowing for the initial Li⁺ insertion into the ZnO lattice prior to the subsequent conversion and alloying reaction.

Structural and Electrochemical Characterization of Zn1−xFexO—Effect of Aliovalent Doping on the Li+ Storage Mechanism

Directory of Open Access Journals (Sweden)

Gabriele Giuli

2017-12-01

Full Text Available In order to further improve the energy and power density of state-of-the-art lithium-ion batteries (LIBs, new cell chemistries and, therefore, new active materials with alternative storage mechanisms are needed. Herein, we report on the structural and electrochemical characterization of Fe-doped ZnO samples with varying dopant concentrations, potentially serving as anode for LIBs (Rechargeable lithium-ion batteries. The wurtzite structure of the Zn1−xFexO samples (with x ranging from 0 to 0.12 has been refined via the Rietveld method. Cell parameters change only slightly with the Fe content, whereas the crystallinity is strongly affected, presumably due to the presence of defects induced by the Fe3+ substitution for Zn2+. XANES (X-ray absorption near edge structure data recorded ex situ for Zn0.9Fe0.1O electrodes at different states of charge indicated that Fe, dominantly trivalent in the pristine anode, partially reduces to Fe2+ upon discharge. This finding was supported by a detailed galvanostatic and potentiodynamic investigation of Zn1−xFexO-based electrodes, confirming such an initial reduction of Fe3+ to Fe2+ at potentials higher than 1.2 V (vs. Li+/Li upon the initial lithiation, i.e., discharge. Both structural and electrochemical data strongly suggest the presence of cationic vacancies at the tetrahedral sites, induced by the presence of Fe3+ (i.e., one cationic vacancy for every two Fe3+ present in the sample, allowing for the initial Li+ insertion into the ZnO lattice prior to the subsequent conversion and alloying reaction.

Effects of concentration of reduced graphene oxide on properties of sol–gel prepared Al-doped zinc oxide thin films

Energy Technology Data Exchange (ETDEWEB)

Chou, Ching-Tian; Wang, Fang-Hsing, E-mail: fansen@dragon.nchu.edu.tw; Chen, Wei-Chun

2016-04-30

Reduced-graphene-oxide-incorporated aluminum-doped zinc oxide (AZO:rGO) composite thin films were synthesized on glass substrates by using the sol–gel method. The effect of the rGO concentration (0–3 wt%) on structural, electrical, and optical properties of the composite film was investigated by X-ray diffraction, scanning electron microscopy, atomic force microscopy, Hall-effect measurement, and ultraviolet–visible spectrometry. All of the composite films showed a typical hexagonal wurtzite structure, and the films incorporated with 1 wt% rGO showed the highest (0 0 2) peak intensity. The sheet resistance of the films was effectively reduced by a factor of more than two as the rGO ratio increased from 0 to 1 wt%. However, the sheet resistance increased with a further increase in the rGO ratio. The optical transmittance of the composite film monotonically decreased with increasing the rGO ratio from 0 to 3 wt%. The average optical transmittance (400–700 nm) of the AZO:rGO thin film within 1 wt% rGO was above 81%. - Highlights: • Reduced-graphene-oxide-doped ZnO:Al composite films are synthesized by sol–gel. • All AZO:rGO thin films show a typical hexagonal wurtzite structure. • Sheet resistance of AZO:rGO(1 wt%) film decreases by a factor of more than two. • The average visible transmittance of the AZO:rGO(1 wt%) film was 81%.

The preparation and cathodoluminescence of ZnS nanowires grown by chemical vapor deposition

International Nuclear Information System (INIS)

Huang, Meng-Wen; Cheng, Yin-Wei; Pan, Ko-Ying; Chang, Chen-Chuan; Shieu, F.S.; Shih, Han C.

2012-01-01

Highlights: ► ZnS nanowires have been achieved by thermal evaporation. ► The nanowires were 20–50 nm in diameter and up to tens of nanometers in length. ► Single-crystalline wurtzite and sphalerite ZnS phase are coexist in the nanowires. ► The ZnS nanowires showed almost identical blue luminescence at room temperature. ► ZnS nanowires may be appropriate for use in UV/blue LED phosphor materials. - Abstract: Single crystal ZnS nanowires were successfully synthesized in large quantities on Si (1 0 0) substrates by simple thermal chemical vapor deposition without using any catalyst. The morphology, composition, and crystal structure were characterized by field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and cathodoluminescence (CL) spectroscopy. SEM observations show that the nanowires have diameters about 20–50 nm and lengths up to several tens of micrometers. XRD and TEM results confirmed that the nanowires exhibited both wurtzite and zinc blende structures with growth directions aligned along [0 0 0 2] and [1 1 1], respectively. The CL spectrum revealed emission bands in the UV and blue regions. The blue emissions at 449 and ∼581 nm were attributed to surface states and impurity-related defects of the nanowires, respectively. The perfect crystal structure of the nanowires indicates their potential applications in nanotechnology and in the fabrication of nanodevices.

High efficiency of transmittance and electrical conductivity of V doped ZnO used in solar cells applications

Energy Technology Data Exchange (ETDEWEB)

Boujnah, M., E-mail: boujnah.mourad@gmail.com [Laboratory of Magnetism and Physics of High Energies, Department of Physics, B.P. 1014, Faculty of Sciences, Mohammed V University, Rabat (Morocco); Boumdyan, M. [Laboratory of Magnetism and Physics of High Energies, Department of Physics, B.P. 1014, Faculty of Sciences, Mohammed V University, Rabat (Morocco); Naji, S. [Department of Physics, Faculty of Sciences, Ibb University, Ibb (Yemen); Benyoussef, A.; El Kenz, A.; Loulidi, M. [Laboratory of Magnetism and Physics of High Energies, Department of Physics, B.P. 1014, Faculty of Sciences, Mohammed V University, Rabat (Morocco)

2016-06-25

The full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT) and Boltzmann's Transport theory, are employed to investigate theoretically the electronic structure, optical and electrical properties of vanadium -doped wurtzite ZnO with different concentrations (3.125%, 6.25%, 12.5%, 25%). The FP-LAPW based on the new potential approximation known as the Tran-Blaha modified Becke–Johnson exchange potential approximation (mBJ) was also applied with the primary goal of improving the electronic structure description specially the band gap energy. The calculated band structure and density of states (DOS) exhibit a band gap of pure ZnO (3.3 eV) closer to the experimental one. As well, our results indicate that the average transmittance in the 400–1000 nm wavelength region was 93%. We found that Zn{sub 96.875}V{sub 3.125}O is the optimized composition of the V doped ZnO, which has the highest conductivity (3.2 × 10{sup 3} (Ωcm){sup −1}) and transmittance. The high transmittance and electrical conductivity indicate that hexagonal V:ZnO system is a potential as material for solar energy applications. - Highlights: • We investigate theoretically the physical properties of V-doped wurtzite ZnO. • We used density functional calculations (DFT) and Boltzmann's Transport theory. • We examined the optical and electrical properties of different percentage of V doped ZnO.

Electronic parameters of Sr2M2O7 (M = V, Nb, Ta) and Sr-O chemical bonding

DEFF Research Database (Denmark)

Atuchin, Victor V.; Grivel, Jean-Claude; Zhang, Zhaoming

2010-01-01

XPS measurements were carried out on Sr2Nb2O7 and Sr2Ta2O7 powder samples, which were synthesized using standard solid state method. The binding energy differences between the O 1s and cation core level, Δ(O-Sr) = BE(O 1s) - BE(Sr 3d5/2), was used to characterize the valence electron transfer...... on the formation of the Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and Sr2Ta2O7 and the previously published structural and XPS data for other Sr-oxide compounds. A new empirical relationship between Δ(O-Sr) and L(Sr-O) was obtained. Possible applications...

Defective glycinergic synaptic transmission in zebrafish motility mutants

Directory of Open Access Journals (Sweden)

Hiromi Hirata

2010-01-01

Full Text Available Glycine is a major inhibitory neurotransmitter in the spinal cord and brainstem. Recently, in vivo analysis of glycinergic synaptic transmission has been pursued in zebrafish using molecular genetics. An ENU mutagenesis screen identified two behavioral mutants that are defective in glycinergic synaptic transmission. Zebrafish bandoneon (beo mutants have a defect in glrbb, one of the duplicated glycine receptor (GlyR β subunit genes. These mutants exhibit a loss of glycinergic synaptic transmission due to a lack of synaptic aggregation of GlyRs. Due to the consequent loss of reciprocal inhibition of motor circuits between the two sides of the spinal cord, motor neurons activate simultaneously on both sides resulting in bilateral contraction of axial muscles of beo mutants, eliciting the so-called ‘accordion’ phenotype. Similar defects in GlyR subunit genes have been observed in several mammals and are the basis for human hyperekplexia/startle disease. By contrast, zebrafish shocked (sho mutants have a defect in slc6a9, encoding GlyT1, a glycine transporter that is expressed by astroglial cells surrounding the glycinergic synapse in the hindbrain and spinal cord. GlyT1 mediates rapid uptake of glycine from the synaptic cleft, terminating synaptic transmission. In zebrafish sho mutants, there appears to be elevated extracellular glycine resulting in persistent inhibition of postsynaptic neurons and subsequent reduced motility, causing the ‘twitch once’ phenotype. We review current knowledge regarding zebrafish ‘accordion’ and ‘twitch once’ mutants, including beo and sho, and report the identification of a new α2 subunit that revises the phylogeny of zebrafish GlyRs.

Defective Glycinergic Synaptic Transmission in Zebrafish Motility Mutants

Science.gov (United States)

Hirata, Hiromi; Carta, Eloisa; Yamanaka, Iori; Harvey, Robert J.; Kuwada, John Y.

2009-01-01

Glycine is a major inhibitory neurotransmitter in the spinal cord and brainstem. Recently, in vivo analysis of glycinergic synaptic transmission has been pursued in zebrafish using molecular genetics. An ENU mutagenesis screen identified two behavioral mutants that are defective in glycinergic synaptic transmission. Zebrafish bandoneon (beo) mutants have a defect in glrbb, one of the duplicated glycine receptor (GlyR) β subunit genes. These mutants exhibit a loss of glycinergic synaptic transmission due to a lack of synaptic aggregation of GlyRs. Due to the consequent loss of reciprocal inhibition of motor circuits between the two sides of the spinal cord, motor neurons activate simultaneously on both sides resulting in bilateral contraction of axial muscles of beo mutants, eliciting the so-called ‘accordion’ phenotype. Similar defects in GlyR subunit genes have been observed in several mammals and are the basis for human hyperekplexia/startle disease. By contrast, zebrafish shocked (sho) mutants have a defect in slc6a9, encoding GlyT1, a glycine transporter that is expressed by astroglial cells surrounding the glycinergic synapse in the hindbrain and spinal cord. GlyT1 mediates rapid uptake of glycine from the synaptic cleft, terminating synaptic transmission. In zebrafish sho mutants, there appears to be elevated extracellular glycine resulting in persistent inhibition of postsynaptic neurons and subsequent reduced motility, causing the ‘twitch-once’ phenotype. We review current knowledge regarding zebrafish ‘accordion’ and ‘twitch-once’ mutants, including beo and sho, and report the identification of a new α2 subunit that revises the phylogeny of zebrafish GlyRs. PMID:20161699

Spectroscopic characterization of III-V semiconductor nanomaterials

Science.gov (United States)

Crankshaw, Shanna Marie

III-V semiconductor materials form a broad basis for optoelectronic applications, including the broad basis of the telecom industry as well as smaller markets for high-mobility transistors. In a somewhat analogous manner as the traditional silicon logic industry has so heavily depended upon process manufacturing development, optoelectronics often relies instead on materials innovations. This thesis focuses particularly on III-V semiconductor nanomaterials, detailed characterization of which is invaluable for translating the exhibited behavior into useful applications. Specifically, the original research described in these thesis chapters is an investigation of semiconductors at a fundamental materials level, because the nanostructures in which they appear crystallize in quite atypical forms for the given semiconductors. Rather than restricting the experimental approaches to any one particular technique, many different types of optical spectroscopies are developed and applied where relevant to elucidate the connection between the crystalline structure and exhibited properties. In the first chapters, for example, a wurtzite crystalline form of the prototypical zincblende III-V binary semiconductor, GaAs, is explored through polarization-dependent Raman spectroscopy and temperature-dependent photoluminescence, as well as second-harmonic generation (SHG). The altered symmetry properties of the wurtzite crystalline structure are particularly evident in the Raman and SHG polarization dependences, all within a bulk material realm. A rather different but deeply elegant aspect of crystalline symmetry in GaAs is explored in a separate study on zincblende GaAs samples quantum-confined in one direction, i.e. quantum well structures, whose quantization direction corresponds to the (110) direction. The (110) orientation modifies the low-temperature electron spin relaxation mechanisms available compared to the usual (001) samples, leading to altered spin coherence times explored

Characterization of CBD grown ZnO films with high c-axis orientation

Energy Technology Data Exchange (ETDEWEB)

Kahraman, S., E-mail: suleymanmku@gmail.com [Physics Department, Mustafa Kemal University, 31034 Hatay (Turkey); Bayansal, F.; Cetinkara, H.A.; Cakmak, H.M.; Gueder, H.S. [Physics Department, Mustafa Kemal University, 31034 Hatay (Turkey)

2012-06-15

Highly c-axis oriented ZnO films were deposited on seeded glass substrates. Successive ionic layer adsorption and reaction (SILAR) method and chemical bath deposition (CBD) method were used to obtain seed layers and ZnO films. To see the effects of seed layer and deposition time, structural (e.g. grain size, microstrain and dislocation density), morphological, and electrical (e.g. resistivity, activation energy) properties of the films were investigated by scanning electron microscopy, X-ray diffraction, and four point probe method. From the SEM images, resultant structures were found as well defined nanorods nearly perpendicular to the substrate surfaces and densely cover the substrates. The XRD patterns showed that ZnO films have hexagonal wurtzite structure with a preferred c-axis orientation along (002) plane. C-axis orientation was also supported by texture coefficient calculations. The lattice parameters of the structures were determined as a = 3.2268 A, b = 5.2745 A, {alpha} = {beta} = 90 Degree-Sign and {gamma} = 120 Degree-Sign . From the XRD patterns, it was revealed that, microstrain and dislocation density values of the structures decreased whereas grain size increased. This was attributed to enhancement occurred in lattice structure of the ZnO films. Activation energy values of the films were found in between 0.12 and 0.15 eV from the dark electrical resistivity-temperature characteristics in a temperature range of 300-500 K. - Highlights: Black-Right-Pointing-Pointer Hexagonal wurtzite structured ZnO nanorods (preferred orientation along (002) plane). Black-Right-Pointing-Pointer Electrical activation energies were calculated in between 0.12 and 0.15 eV. Black-Right-Pointing-Pointer Microstrain and dislocation density decreased with increasing deposition time. Black-Right-Pointing-Pointer Increasing deposition time was resulted in an increase in preferred orientation.