Sublattice asymmetry of impurity doping in graphene: A review

Directory of Open Access Journals (Sweden)

James A. Lawlor

2014-08-01

Full Text Available In this review we highlight recent theoretical and experimental work on sublattice asymmetric doping of impurities in graphene, with a focus on substitutional nitrogen dopants. It is well known that one current limitation of graphene in regards to its use in electronics is that in its ordinary state it exhibits no band gap. By doping one of its two sublattices preferentially it is possible to not only open such a gap, which can furthermore be tuned through control of the dopant concentration, but in theory produce quasi-ballistic transport of electrons in the undoped sublattice, both important qualities for any graphene device to be used competetively in future technology. We outline current experimental techniques for synthesis of such graphene monolayers and detail theoretical efforts to explain the mechanisms responsible for the effect, before suggesting future research directions in this nascent field.

Impurity Correction Techniques Applied to Existing Doping Measurements of Impurities in Zinc

Science.gov (United States)

Pearce, J. V.; Sun, J. P.; Zhang, J. T.; Deng, X. L.

2017-01-01

Impurities represent the most significant source of uncertainty in most metal fixed points used for the realization of the International Temperature Scale of 1990 (ITS-90). There are a number of different methods for quantifying the effect of impurities on the freezing temperature of ITS-90 fixed points, many of which rely on an accurate knowledge of the liquidus slope in the limit of low concentration. A key method of determining the liquidus slope is to measure the freezing temperature of a fixed-point material as it is progressively doped with a known amount of impurity. Recently, a series of measurements of the freezing and melting temperature of `slim' Zn fixed-point cells doped with Ag, Fe, Ni, and Pb were presented. Here, additional measurements of the Zn-X system are presented using Ga as a dopant, and the data (Zn-Ag, Zn-Fe, Zn-Ni, Zn-Pb, and Zn-Ga) have been re-analyzed to demonstrate the use of a fitting method based on Scheil solidification which is applied to both melting and freezing curves. In addition, the utility of the Sum of Individual Estimates method is explored with these systems in the context of a recently enhanced database of liquidus slopes of impurities in Zn in the limit of low concentration.

Impurity doping processes in silicon

CERN Document Server

Wang, FFY

1981-01-01

This book introduces to non-experts several important processes of impurity doping in silicon and goes on to discuss the methods of determination of the concentration of dopants in silicon. The conventional method used is the discussion process, but, since it has been sufficiently covered in many texts, this work describes the double-diffusion method.

Electron-doping by hydrogen in transition-metal dichalcogenides

Science.gov (United States)

Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon

Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).

Effect of impurity correlation on the density of states in slightly compensated heavily doped semiconductors

International Nuclear Information System (INIS)

Doan Nhat Quang; Nguyen Nhu Dat; Dinh Van An

1993-07-01

A theory is developed of the electron density of states (DOS) in slightly compensated heavily doped semiconductors which undergo a thermal treatment. The calculation is carried out within the semiclassical approach to the random impurity field, taking adequately into account high-temperature correlation among the impurities and low temperature screening due to the free carriers as well. Then, a simple analytic expression for the DOS is obtained which exhibits the same energy dependence as in the case of a random impurity distribution, but now with some correlation-induced changes in the coefficients. A numerical estimation on non-compensated n-type sample of GaAs at a doping level of 5 x 10 18 cm -3 shows that in the tail region the correlated DOS turns out to be somewhat larger and cut less sharply than the random one. (author). 45 refs, 2 figs, 1 tab

Galvanomagnetic properties and electronic structure of iron-doped PbTe

Energy Technology Data Exchange (ETDEWEB)

Skipetrov, E. P., E-mail: skip@mig.phys.msu.ru [Faculty of Physics, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Faculty of Materials Science, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Kruleveckaya, O. V.; Skipetrova, L. A. [Faculty of Physics, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Knotko, A. V. [Faculty of Materials Science, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Faculty of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Slynko, E. I.; Slynko, V. E. [Institute of Materials Science Problems, National Academy of Sciences of Ukraine, Chernivtsy 58001 (Ukraine)

2015-11-21

We synthesize an iron-doped PbTe single-crystal ingot and investigate the phase composition and distribution of the iron impurity along the ingot as well as galvanomagnetic properties in weak magnetic fields (4.2 K ≤ T ≤ 300 K, B ≤ 0.07 T) of Pb{sub 1−y}Fe{sub y}Te alloys. We find microscopic inclusions enriched with iron and regions with a chemical composition close to FeTe in the heavily doped samples, while the iron impurity content in the main phase rises only slightly along the length of the ingot reaching the impurity solubility limit at approximately 0.6 mol. %. Samples from the initial and the middle parts of the ingot are characterized by p-type metal conductivity. An increase of the iron impurity content leads to a decrease in the free hole concentration and to a stabilization of galvanomagnetic parameters due to the pinning of the Fermi level by the iron resonant impurity level E{sub Fe} lying under the bottom of the valence band (E{sub v} − E{sub Fe} ≈ 16 meV). In the samples from the end of the ingot, a p-n inversion of the conductivity type and an increase of the free electron concentration along the ingot are revealed despite the impurity solubility limit being reached. The kinetics of changes of charge carrier concentration and of the Fermi energy along the ingot is analyzed in the framework of the six-band Dimmock dispersion relation. A model is proposed for the electronic structure rearrangement of Pb{sub 1−y}Fe{sub y}Te with doping, which may also be used for PbTe doped with other transition metals.

Electronic properties of BN-doped bilayer graphene and graphyne in the presence of electric field

Science.gov (United States)

Majidi, R.; Karami, A. R.

2013-11-01

In the present paper, we have used density functional theory to study electronic properties of bilayer graphene and graphyne doped with B and N impurities in the presence of electric field. It has been demonstrated that a band gap is opened in the band structures of the bilayer graphene and graphyne by B and N doping. We have also investigated influence of electric field on the electronic properties of BN-doped bilayer graphene and graphyne. It is found that the band gaps induced by B and N impurities are increased by applying electric field. Our results reveal that doping with B and N, and applying electric field are an effective method to open and control a band gap which is useful to design carbon-based next-generation electronic devices.

Nuclear relaxation in semiconductors doped with magnetic impurities

International Nuclear Information System (INIS)

Mel'nichuk, S.V.; Tovstyuk, N.K.

1984-01-01

The temperature and concentration dependences are investigated of the nuclear spin-lattice relaxation time with account of spin diffusion for degenerated and non-degenerated semicon- ductors doped with magnetic impurities. In case of the non-degenerated semiconductor the time is shown to grow with temperature, while in case of degenerated semiconductor it is practically independent of temperature. The impurity concentration growth results in decreasing the spin-lattice relaxation time

The defects produced by electron irradiation in tellurium-doped germanium

International Nuclear Information System (INIS)

Fukuoka, Noboru; Saito, Haruo

1989-01-01

The nature of the irradiation induced defects in a germanium single crystal doped with tellurium was studied by DLTS and electrical measurements. The E c -0.21 eV level produced by irradiation with 1.5 MeV electrons was studied using the DLTS technique. It was found that the defect associated with this level is a divacancy. The E-center like defect (group V impurity-vacancy pair) introduces the E c -0.20 eV level in samples doped with a group V impurity. The level introduced by a tellurium (group VI impurity)-vacancy pair is deeper. The E c -0.16 eV level was generated by annealing at 430 K. A tellurium-vacancies complex is proposed as the defect associated with this level. (author)

Topological phase, electronic, magnetic and optical properties of ScPdBi compound with Gd, Np and Cm impurities

Energy Technology Data Exchange (ETDEWEB)

Narimani, Mitra; Nourbakhsh, Zahra, E-mail: z.nourbakhsh@sci.ui.ac.ir

2017-07-15

Highlights: • Gd, Np and Cm impurities induce the magnetic moment in ScPdBi compound. • ScPdBi compound with Gd, Np and Cm impurities has normal band order. • The ε(0) and R(0) increase by increasing the atomic number of X atom. - Abstract: The electronic, magnetic and optical properties of X-doped ScPdBi (X = Gd, Np, Cm) are investigated in the framework of density functional theory. The exchange-correlation potential is treated using generalized gradient approximation with Coulomb interaction parameter. The band order and energy band gap of X-doped ScPdBi are investigated by calculation of band structure. The effect of doping impurity on magnetic properties of ScPdBi compound is studied by calculation of total and partial magnetic moments of X-doped ScPdBi compound. Furthermore, the optical properties of X-doped ScPdBi are calculated and compared in the energy range of 0–25 eV.

Geometry and electronic structure of an impurity-trapped exciton in the Cs2GeF6 crystal doped with U4+. The 5f17s1 manifold

International Nuclear Information System (INIS)

Ordejon, B.; Seijo, L.; Barandiaran, Z.

2007-01-01

Complete text of publication follows: Excitons trapped at impurity centres in highly ionic crystals were first described by McClure and Pedrini [Phys. Rev. B 32, 8465 (1985)] as excited states consisting of a bound electron-hole pair with the hole localized on the impurity and the electron on nearby lattice sites, and a very short impurity-ligand bond length. In this work we present a detailed microscopic characterization of an impurity - trapped exciton in Cs 2 GeF 6 doped with U 4+ . Its electronic structure has been studied by means of CASSCF/CASPT2/SOCI relativistic ab initio model potential (AIMP) embedded-cluster calculations on (UF 6 ) 2- and (UF 6 Cs 8 ) 6+ clusters embedded in Cs 2 GeF 6 . The local geometry of the impurity-trapped exciton, the potential energy curves, and the multi electronic wavefunctions, have been obtained as direct, non-empirical results of the methods. The calculated excited states appear to be significantly delocalized outside the UF 6 volume and their U-F bond length turns out to be very short, closer to that of a pentavalent uranium defect than to that of a tetravalent uranium defect. The wavefunctions of these excited states show a dominant U 5f 1 7s 1 configuration character. This result has never been anticipated by simpler models and reveals the unprecedented ability of diffuse orbitals of f-element impurities to act as electron traps in ionic crystals

Numerical simulation of the impurity photovoltaic effect in silicon solar cells doped with thallium

International Nuclear Information System (INIS)

Zhao Baoxing; Zhou Jicheng; Chen Yongmin

2010-01-01

Many attempts have been made to increase the efficiency of solar cells by introducing a deep impurity level in the semiconductor band gap. Since Tl may be the most suitable impurity for crystalline Si solar cells, the impurity photovoltaic (IPV) effect in silicon solar cell doped with thallium as impurity was investigated by the numerical solar cell simulator SCAPS. Results show that the IPV effect of thallium extends the spectral sensitivity in the sub-band gap range from 1000 to about 1400 nm. When the Tl concentration (N t ) is lower than the base doping density (N D ), the short-circuit current density and efficiency increase with increasing N t . But they decrease rapidly as the impurity density exceeds the shallow base doping density (N t >N D ). The optimum Tl concentration is about equal to the base doping density. For the Si solar cells with high internal reflection coefficients, the IPV effect becomes appreciable (ΔJ sc ∼9 mA/cm 2 and Δη∼2%).

Doping in silicon nanocrystals: An ab initio study of the structural, electronic and optical properties

International Nuclear Information System (INIS)

Iori, Federico; Degoli, Elena; Luppi, Eleonora; Magri, Rita; Marri, Ivan; Cantele, G.; Ninno, D.; Trani, F.; Ossicini, Stefano

2006-01-01

There are experimental evidences that doping control at the nanoscale can significantly modify the optical properties with respect to the pure systems. This is the case of silicon nanocrystals (Si-nc), for which it has been shown that the photoluminescence (PL) peak can be tuned also below the bulk Si band gap by properly controlling the impurities, for example by boron (B) and phosphorus (P) codoping. In this work, we report on an ab initio study of impurity states in Si-nc. We consider B and P substitutional impurities for Si-nc with a diameter up to 2.2 nm. Formation energies (FEs), electronic, optical and structural properties have been determined as a function of the cluster dimension. For both B-doped and P-doped Si-nc the FE increases on decreasing the dimension, showing that the substitutional doping gets progressively more difficult for the smaller nanocrystals. Moreover, subsurface impurity positions result to be the most stable ones. The codoping reduces the FE strongly favoring this process with respect to the simple n-doping or p-doping. Such an effect can be attributed to charge compensation between the donor and the acceptor atoms. Moreover, smaller structural deformations, with respect to n-doped and p-doped cases, localized only around the impurity sites are observed. The band gap and the optical threshold are largely reduced with respect to the undoped Si-nc showing the possibility of an impurity-based engineering of the Si-nc PL properties

Donor impurity self-compensation by neutral complexes in bismuth doped lead telluride

International Nuclear Information System (INIS)

Ravich, Yu.I.; Nemov, S.A.; Proshin, V.I.

1994-01-01

Self-compensation is calculated of impurity doping action in semiconductors of the A 4 B 6 type by neutral complexes, consisting of a vacancy and two impurity atoms. Complexes entropy is estimated and the thermodynamic potential is minimized in the concentration of single two-charge vacancies and complexes. Calculation results are compared with experimental data, obtained when lead telluride doping by bismuth. Account for complex formation improves agreement theory with experiment. 4 refs., 1 fig

Flat panel display - Impurity doping technology for flat panel displays

Energy Technology Data Exchange (ETDEWEB)

Suzuki, Toshiharu [Advanced Technology Planning, Sumitomo Eaton Nova Corporation, SBS Tower 9F, 10-1, Yoga 4-chome, Setagaya-ku, 158-0097 Tokyo (Japan)]. E-mail: suzuki_tsh@senova.co.jp

2005-08-01

Features of the flat panel displays (FPDs) such as liquid crystal display (LCD) and organic light emitting diode (OLED) display, etc. using low temperature poly-Si (LTPS) thin film transistors (TFTs) are briefly reviewed comparing with other FPDs. The requirements for fabricating TFTs used for high performance FPDs and system on glass (SoG) are addressed. This paper focuses on the impurity doping technology, which is one of the key technologies together with crystallization by laser annealing, formation of high quality gate insulator and gate-insulator/poly-Si interface. The issues to be solved in impurity doping technology for state of the art and future TFTs are clarified.

Flat panel display - Impurity doping technology for flat panel displays

International Nuclear Information System (INIS)

Suzuki, Toshiharu

2005-01-01

Features of the flat panel displays (FPDs) such as liquid crystal display (LCD) and organic light emitting diode (OLED) display, etc. using low temperature poly-Si (LTPS) thin film transistors (TFTs) are briefly reviewed comparing with other FPDs. The requirements for fabricating TFTs used for high performance FPDs and system on glass (SoG) are addressed. This paper focuses on the impurity doping technology, which is one of the key technologies together with crystallization by laser annealing, formation of high quality gate insulator and gate-insulator/poly-Si interface. The issues to be solved in impurity doping technology for state of the art and future TFTs are clarified

Systematics of electronic and magnetic properties in the transition metal doped Sb2Te3 quantum anomalous Hall platform

Science.gov (United States)

Islam, M. F.; Canali, C. M.; Pertsova, A.; Balatsky, A.; Mahatha, S. K.; Carbone, C.; Barla, A.; Kokh, K. A.; Tereshchenko, O. E.; Jiménez, E.; Brookes, N. B.; Gargiani, P.; Valvidares, M.; Schatz, S.; Peixoto, T. R. F.; Bentmann, H.; Reinert, F.; Jung, J.; Bathon, T.; Fauth, K.; Bode, M.; Sessi, P.

2018-04-01

The quantum anomalous Hall effect (QAHE) has recently been reported to emerge in magnetically doped topological insulators. Although its general phenomenology is well established, the microscopic origin is far from being properly understood and controlled. Here, we report on a detailed and systematic investigation of transition metal (TM) doped Sb2Te3 . By combining density functional theory calculations with complementary experimental techniques, i.e., scanning tunneling microscopy, resonant photoemission, and x-ray magnetic circular dichroism, we provide a complete spectroscopic characterization of both electronic and magnetic properties. Our results reveal that the TM dopants not only affect the magnetic state of the host material, but also significantly alter the electronic structure by generating impurity-derived energy bands. Our findings demonstrate the existence of a delicate interplay between electronic and magnetic properties in TM doped topological insulators. In particular, we find that the fate of the topological surface states critically depends on the specific character of the TM impurity: while V- and Fe-doped Sb2Te3 display resonant impurity states in the vicinity of the Dirac point, Cr and Mn impurities leave the energy gap unaffected. The single-ion magnetic anisotropy energy and easy axis, which control the magnetic gap opening and its stability, are also found to be strongly TM impurity dependent and can vary from in plane to out of plane depending on the impurity and its distance from the surface. Overall, our results provide general guidelines for the realization of a robust QAHE in TM doped Sb2Te3 in the ferromagnetic state.

Effect of impurities on the growth of {113} interstitial clusters in silicon under electron irradiation

Science.gov (United States)

Nakai, K.; Hamada, K.; Satoh, Y.; Yoshiie, T.

2011-01-01

The growth and shrinkage of interstitial clusters on {113} planes were investigated in electron irradiated Czochralski grown silicon (Cz-Si), floating-zone silicon (Fz-Si), and impurity-doped Fz-Si (HT-Fz-Si) using a high voltage electron microscope. In Fz-Si, {113} interstitial clusters were formed only near the beam incident surface after a long incubation period, and shrank on subsequent irradiation from the backside of the specimen. In Cz-Si and HT-Fz-Si, {113} interstitial clusters nucleated uniformly throughout the specimen without incubation, and began to shrink under prolonged irradiation at higher electron beam intensity. At lower beam intensity, however, the {113} interstitial cluster grew stably. These results demonstrate that the {113} interstitial cluster cannot grow without a continuous supply of impurities during electron irradiation. Detailed kinetics of {113} interstitial cluster growth and shrinkage in silicon, including the effects of impurities, are proposed. Then, experimental results are analyzed using rate equations based on these kinetics.

Electronic structure of p type Delta doped systems

International Nuclear Information System (INIS)

Gaggero S, L.M.; Perez A, R.

1998-01-01

We summarize of the results obtained for the electronic structure of quantum wells that consist in an atomic layer doped with impurities of p type. The calculations are made within the frame worth of the wrapper function approach to independent bands and with potentials of Hartree. We study the cases reported experimentally (Be in GaAs and B in Si). We present the levels of energy, the wave functions and the rate of the electronic population between the different subbands, as well as the dependence of these magnitudes with the density of impurities in the layer. The participation of the bans of heavy holes is analysed, light and split-off band in the total electronic population. The effect of the temperature is discussed and we give a possible qualitative explanation of the experimental optical properties. (Author)

Structural, electronic, and hyperfine properties of pure and Ta-doped em>m>-ZrO2

DEFF Research Database (Denmark)

Taylor, M.A.; Alonso, R.E.; Errico, L.A.

2012-01-01

plane wave plus local orbital (APW+lo) method was applied to treat the electronic structure of the doped system including the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach. Different charge states of the Ta impurity were considered...

Electronic Structure and Optical Properties of Co and Fe doped ZnO

Directory of Open Access Journals (Sweden)

Li Chunping

2016-01-01

Full Text Available First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping. And the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

The role of electronic dopant on full band in-plane RKKY coupling in armchair graphene nanoribbons-magnetic impurity system

Science.gov (United States)

Hoi, Bui Dinh; Yarmohammadi, Mohsen

2018-05-01

Motivated by the growing interest in solving the obstacles of spintronics applications, we study the Ruderman-Kittel-Kasuya-Yosida (RKKY) effective pairwise interaction between magnetic impurities interacting through the π -electrons embedded in both electronically doped-semiconducting and metallic armchair graphene nanoribbons. In terms of the Green's function formalism, treated in a tight-binding approximation with hopping beyond Dirac cone approximation, the RKKY coupling is an attraction or a repulsion depending on the magnetic impurities distances. Our results show that the RKKY coupling in semiconducting nanoribbons is much more affected by doping than metallic ones. Furthermore, we found that the RKKY coupling increases with ribbon width, while there exist some critical electronic concentrations in RKKY interaction oscillations. On the other hand, we find an unusual incoming wave-vector direction for electrons which describes more clearly the ferro- and antiferromagnetic spin configurations in such system. Also, the RKKY coupling at low and high-temperature regions has been addressed for both ferro- and antiferromagnetic spin arrangements.

Impurity strength and impurity domain modulated frequency-dependent linear and second non-linear response properties of doped quantum dots

Energy Technology Data Exchange (ETDEWEB)

Datta, Nirmal Kumar [Department of Physics, Suri Vidyasagar College, Suri, Birbhum 731 101, West Bengal (India); Ghosh, Manas [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)

2011-08-15

We explore the pattern of frequency-dependent linear and second non-linear optical responses of repulsive impurity doped quantum dots harmonically confined in two dimensions. The dopant impurity potential chosen assumes a Gaussian form and it is doped into an on-center location. The quantum dot is subject to a periodically oscillating external electric field. For some fixed values of transverse magnetic field strength ({omega}{sub c}) and harmonic confinement potential ({omega}{sub 0}), the influence of impurity strength (V{sub 0}) and impurity domain ({xi}) on the diagonal components of the frequency-dependent linear ({alpha}{sub xx} and {alpha}{sub yy}) and second non-linear ({gamma}{sub xxxx} and {gamma}{sub yyyy}) responses of the dot are computed through a linear variational route. The investigations reveal that the optical responses undergo enhancement with increase in both V{sub 0} and {xi} values. However, in the limitingly small dopant strength regime one observes a drop in the optical responses with increase in V{sub 0}. A time-average rate of energy transfer to the system is often invoked to support the findings. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Density of Electronic States in Impurity-Doped Quantum Well Wires

Science.gov (United States)

Sierra-Ortega, J.; Mikhailov, I. D.

2003-03-01

We analyze the electronic states in a cylindrical quantum well-wire (QWW) with randomly distributed neutral, D^0 and negatively charged D^- donors. In order to calculate the ground state energies of the off-center donors D^0 and D^- as a function of the distance from the axis of the QWW, we use the recently developed fractal dimension method [1]. There the problems are reduced to those similar for a hydrogen-like atom and a negative-hydrogen-like ion respectively, in an isotropic effective space with variable fractional dimension. The numerical trigonometric sweep method [2] and the three-parameter Hylleraas-type trial function are used to solve these problems. Novel curves for the density of impurity states in cylindrical QWWs with square-well, parabolic and soft-edge barrier potentials are present. Additionally we analyze the effect of the repulsive core on the density of the impurity states. [1] I.D. Mikhailov, F. J. Betancur, R. Escorcia and J. Sierra-Ortega, Phys. Stat. Sol., 234(b), 590 (2002) [2] F. J. Betancur, I. D. Mikhailov and L. E. Oliveira, J. Appl. Phys. D, 31, 3391(1998)

Impurity band Mott insulators: a new route to high Tc superconductivity

Directory of Open Access Journals (Sweden)

Ganapathy Baskaran

2008-01-01

Full Text Available Last century witnessed the birth of semiconductor electronics and nanotechnology. The physics behind these revolutionary developments is certain quantum mechanical behaviour of 'impurity state electrons' in crystalline 'band insulators', such as Si, Ge, GaAs and GaN, arising from intentionally added (doped impurities. The present article proposes that certain collective quantum behaviour of these impurity state electrons, arising from Coulomb repulsions, could lead to superconductivity in a parent band insulator, in a way not suspected before. Impurity band resonating valence bond theory of superconductivity in boron doped diamond, recently proposed by us, suggests possibility of superconductivity emerging from impurity band Mott insulators. We use certain key ideas and insights from the field of high-temperature superconductivity in cuprates and organics. Our suggestion also offers new possibilities in the field of semiconductor electronics and nanotechnology. The current level of sophistication in solid state technology and combinatorial materials science is very well capable of realizing our proposal and discover new superconductors.

Electronic structure of chromium-doped lead telluride-based diluted magnetic semiconductors

International Nuclear Information System (INIS)

Skipetrov, E.P.; Pichugin, N.A.; Slyn'ko, E.I.; Slyn'ko, V.E.

2011-01-01

The crystal structure, composition, galvanomagnetic and oscillatory properties of the Pb 1-x-y Sn x Cr y Te (x = 0, 0.05-0.30, y ≤ 0.01) alloys have been investigated with varying matrix composition and chromium impurity concentration. It is shown that the chromium impurity atoms dissolve in the crystal lattice at least up to 1 mol.%. The following increase of the chromium concentration leads to the appearance of microscopic regions enriched with chromium and inclusions of Cr-Te compounds. A decrease of the hole concentration, a p-n-conversion of the conductivity type and a pinning of the Fermi level by the chromium resonant level are observed with increasing chromium content. Initial rates of changes in the free carrier concentration on doping are determined. The dependences of electron concentration and Fermi level on tin content are calculated by the two-band Kane dispersion relation. A diagram of electronic structure rearrangement for the chromium-doped alloys with varying the matrix composition is proposed.

A Study of the Vacancy-Impurity Interaction in Dilute Nickel Alloys by Core Electron Annihilation

Science.gov (United States)

Arbuzov, V. L.; Danilov, S. E.; Druzhkov, A. P.

1997-08-01

It is shown that the angular correlation of annihilation radiation can be used to identify vacancy-impurity complexes in dilute alloys. Annihilation of trapped positrons with core electrons bears information about the chemical environment of a vacancy defect. The method is especially effective for d-matrices doped with sp-impurities since annihilation parameters of positrons with d- and sp-shell electrons differ considerably. The potentialities of the method of core-electron annihilation of positrons are demonstrated taking electron-irradiated dilute Ni-P and Ni-Si alloys as an example. It is shown that the interaction between the vacancies, which migrate at the III stage of annealing, and P atoms in Ni-P causes a considerable change in the annihilation parameters of positrons with core electrons compared to pure Ni. In Ni-Si alloys the annihilation parameters of trapped positrons with core electrons do not differ from those in Ni. This fact is an evidence that Si atoms do not interact with vacancies in Ni.

Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

Energy Technology Data Exchange (ETDEWEB)

Jalilian, Jaafar, E-mail: JaafarJalilian@gmail.com [Young Researchers and Elite Club, Kermanshah Br anch, Islamic Azad University, P.O. Box: 6718997551, Kermanshah (Iran, Islamic Republic of); Kanjouri, Faramarz, E-mail: kanjouri@khu.ac.ir [Physics Department, Faculty of Science, Kharazmi University, University Square, P.O. Box: 3197937551, Karaj (Iran, Islamic Republic of)

2016-11-15

Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior such as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.

Intermodulation distortion and surface resistance in impurity-doped YBCO and MgB{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Agassi, Y.D. [Naval Surface Warfare Center, Carderock Division, Bethesda, MD 20817 (United States); Oates, D.E., E-mail: oates@ll.mit.edu [MIT-Lincoln Laboratory, Lexington, MA 02420 (United States)

2014-11-15

Highlights: • Calculations of impurity-doping effects on surface resistance and intermodulation distortion. • The calculations are compared with previously published measurements in YBCO and MgB{sub 2}. • Excellent agreement between calculations and experiments are shown. • The effects of the symmetry of the energy gap are presented and discussed. - Abstract: Calculations of the microwave intermodulation distortion (IMD) and surface resistance of impurity-doped YBCO, MgB{sub 2} and Nb are presented. These are qualitatively distinct superconductors due to their energy-gap symmetries, d-wave (ℓ = 2), i-wave (ℓ = 6) and s-wave (ℓ = 0), respectively. The calculations are compared with previously published IMD and surface-resistance measurements of impurity-doped YBCO and Nb. The agreement between the data and fitted calculations is excellent in all cases. In the absence of IMD and surface-resistance measurements for doped MgB{sub 2}, we present representative predictions. The calculations are based on a Green’s-function approach that yields analytical expressions for the penetration depth and the nonlinear kernel in the constitutive relation. This penetration-depth expression reproduces the measured T{sup 2} low-temperature variation for doped superconductors and the surface-resistance reduction over that of the pure material. Regarding the IMD in superconductors with a nodal energy gap, the effect of doping is to enhance its magnitude and suppress its low-temperature 1/T{sup 2} divergence predicted by the nonlinear Meissner effect.

Impurity-related nonlinear optical properties in delta-doped quantum rings: Electric field effects

Energy Technology Data Exchange (ETDEWEB)

Restrepo, R.L., E-mail: rrestre@gmail.com [Escuela de Ingeniería de Antioquia-EIA, Medellín (Colombia); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Morales, A.L. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Martínez-Orozco, J.C. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, CP 98060, Zacatecas (Mexico); Baghramyan, H.M.; Barseghyan, M.G. [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Mora-Ramos, M.E. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

2014-11-15

Using a variational procedure within the effective mass approximation, we have calculated the donor impurity binding energy for the ground (1s-like) and the excited (2p{sub z}-like) states as well as the impurity-related nonlinear optical absorption and relative changes in the refraction index in a GaAs single quantum ring with axial n-type delta-doping. The delta-like potential along the z-direction is an approximate model analytically described using a Lorentzian function with two parameters. Additionally we consider the application of an electric field along the z-direction. It is found that the changes in the geometry of the quantum ring, the change in the 2D impurity density of the delta-like doping, and different values of the electric field lead to a shifting of the resonant peaks of the optical responses spectrum.

Impurity-related nonlinear optical properties in delta-doped quantum rings: Electric field effects

International Nuclear Information System (INIS)

Restrepo, R.L.; Morales, A.L.; Martínez-Orozco, J.C.; Baghramyan, H.M.; Barseghyan, M.G.; Mora-Ramos, M.E.; Duque, C.A.

2014-01-01

Using a variational procedure within the effective mass approximation, we have calculated the donor impurity binding energy for the ground (1s-like) and the excited (2p z -like) states as well as the impurity-related nonlinear optical absorption and relative changes in the refraction index in a GaAs single quantum ring with axial n-type delta-doping. The delta-like potential along the z-direction is an approximate model analytically described using a Lorentzian function with two parameters. Additionally we consider the application of an electric field along the z-direction. It is found that the changes in the geometry of the quantum ring, the change in the 2D impurity density of the delta-like doping, and different values of the electric field lead to a shifting of the resonant peaks of the optical responses spectrum

Crystal and electronic structure study of Mn doped wurtzite ZnO nanoparticles

Directory of Open Access Journals (Sweden)

O.M. Ozkendir

2016-08-01

Full Text Available The change in the crystal and electronic structure properties of wurtzite ZnO nanoparticles was studied according to Mn doping in the powder samples. The investigations were conducted by X-ray Absorption Fine Structure Spectroscopy (XAFS technique for the samples prepared with different heating and doping processes. Electronic analysis was carried out by the collected data from the X-ray Absorption Near-Edge Structure Spectroscopy (XANES measurements. Additional crystal structure properties were studied by Extended-XAFS (EXAFS analysis. Longer heating periods for the undoped wurtzite ZnO samples were determined to own stable crystal geometries. However, for some doped samples, the distortions in the crystal were observed as a result of the low doping amounts of Mn which was treated as an impurity. Besides, the changes in oxygen locations were determined to create defects and distortions in the samples.

Effect of impurities on the growth of {113} interstitial clusters in silicon under electron irradiation

OpenAIRE

Nakai, K.; Hamada, K.; Satoh, Y.; Yoshiie, T.

2011-01-01

The growth and shrinkage of interstitial clusters on {113} planes were investigated in electron irradiated Czochralski grown silicon (Cz-Si), floating-zone silicon (Fz-Si), and impurity-doped Fz-Si (HT-Fz-Si) using a high voltage electron microscope. In Fz-Si, {113} interstitial clusters were formed only near the beam incident surface after a long incubation period, and shrank on subsequent irradiation from the backside of the specimen. In Cz-Si and HT-Fz-Si, {113} interstitial clusters nucle...

The effect of doping with Zn and Ni on the YBa sub 2 Cu sub 3 O sub 7 electron subsystem

CERN Document Server

Stolbov, S V

1997-01-01

The electron structure, Stoner parameters, and exchange-enhanced local contributions to the spin susceptibility have been calculated for pure, Zn-doped, and Ni-doped YBa sub 2 Cu sub 3 O sub 7 (YBCO7) within the local density approximation, using a self-consistent T-scattering matrix method. It has been found that the Zn impurity causes a breaking of p-d covalence bonds in its vicinity, and gives rise to an island of reduced spin susceptibility and density of states at the Fermi level. This leads to the destruction of spin fluctuations near the impurity. The influence of Ni doping on the YBCO7 electron subsystem is much smaller than that of Zn doping. On the basis of the present results and the spin-fluctuation model, the effects of Zn and Ni doping on the critical temperature and NMR spectra of YBCO7 have been explained. (author)

Flux pinning properties of impurity doped MgB2 bulks synthesized by diffusion method

International Nuclear Information System (INIS)

Ueda, Shinya; Shimoyama, Jun-ichi; Yamamoto, Akiyasu; Katsura, Yukari; Iwayama, Isao; Horii, Shigeru; Kishio, Kohji

2005-01-01

Doping effects of carbon-containing impurities on the critical current properties and microstructure were systematically studied for highly dense MgB 2 bulks prepared by the diffusion method starting from magnesium and boron which are separately packed in sealed stainless tubes. Obtained samples exhibited improved critical current density, J c , simply by an increase of effective current pass. A non-doped MgB 2 recorded almost double high J c at 20 K compared with those of the conventional porous MgB 2 bulks having ∼50% of the theoretical density, while irreversibility field, H irr , did not largely change. J c under high magnetic fields were enhanced by doping of carbon-containing impurities, such as SiC and B 4 C. Optimal doping levels of SiC and B 4 C for high critical current properties at 20 K are found to be ∼2% and 5%, respectively, as nominal carbon concentration at boron site. Difference in the optimal doping levels is originated from the difference in their reactivity

Structural features and electronic properties of group-III-, group-IV-, and group-V-doped Si nanocrystallites

International Nuclear Information System (INIS)

Ramos, L E; Degoli, Elena; Cantele, G; Ossicini, Stefano; Ninno, D; Furthmueller, J; Bechstedt, F

2007-01-01

We investigate the incorporation of group-III (B and Al), group-IV (C and Ge), and group-V (N and P) impurities in Si nanocrystallites. The structural features and electronic properties of doped Si nanocrystallites, which are faceted or spherical-like, are studied by means of an ab initio pseudopotential method including spin polarization. Jahn-Teller distortions occur in the neighborhood of the impurity sites and the bond lengths show a dependence on size and shape of the nanocrystallites. We find that the acceptor (group-III) and donor (group-V) levels become deep as the nanocrystallites become small. The energy difference between the spin-up and spin-down levels of group-III and group-V impurities decreases as the size of the Si nanocrystallite increases and tends to the value calculated for Si bulk. Doping with carbon introduces an impurity-related level in the energy gap of the Si nanocrystallites

Impurity engineering for germanium-doped Czochralski silicon wafer used for ultra large scale integrated circuit

Energy Technology Data Exchange (ETDEWEB)

Chen, Jiahe; Yang, Deren [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou (China)

2009-07-01

Internal gettering (IG) technology has been challenged by both the reduction of thermal budget during device fabrication and the enlargement of wafer diameter. Improving the properties of Czochralski (Cz) silicon wafers by intentional impurity doping, the so-called 'impurity engineering (IE)', is defined. Germanium has been found to be one of the important impurities for improving the internal gettering effect in Cz silicon wafer. In this paper, the investigations on IE involved with the conventional furnace anneal based denudation processing for germanium-doped Cz silicon wafer are reviewed. Meanwhile, the potential mechanisms of germanium effects for the IE of Cz silicon wafer are also interpreted based on the experimental facts. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Magnetic impurity effect on charge and magnetic order in doped La1.5Ca0.5CoO4

Science.gov (United States)

Horigane, K.; Hiraka, H.; Tomiyasu, K.; Ohoyama, K.; Louca, D.; Yamada, K.

2012-02-01

Neutron scattering experiments were performed on single crystals of magnetic impurity doped cobalt oxides La1.5Ca0.5CoO4 to characterize the charge and spin orders. We newly found contrasting impurity effects. Two types of magnetic peaks are observed at q = (0.5,0,L) with L = half-integer and integer in La1.5Ca0.5CoO4, while magnetic peak at L = half-integer (integer) was only observed in Mn (Fe)-substituted sample. Although Mn and Fe impurities degrade charge and magnetic order, Cr impurity stabilizes the ordering at x = 0.5. Based on the crystal structural analysis of Cr doped sample, we found that the excess oxygen and change of octahedron around Co3+ were realized in Cr doped sample.

Ion-beam doping of amorphous silicon with germanium isovalent impurity

International Nuclear Information System (INIS)

Khokhlov, A.F.; Mashin, A.I.; Ershov, A.V.; Mashin, N.I.; Ignat'eva, E.A.

1988-01-01

Experimental data on ion-beam doping of amorphous silicon containing minor germanium additions by donor and acceptor impurity are presented. Doping of a-Si:Ge films as well as of a-Si layers was performed by implantation of 40 keV energy B + ions or 120 keV energy phosphorus by doses from 3.2x10 13 up to 1.3x10 17 cm -2 . Ion current density did not exceed 1 μA/cm 2 . Radiation defect annealing was performed at 400 deg C temperature during 30 min. Temperature dependences of conductivity in the region of 160-500 K were studied. It is shown that a-Si:Ge is like hydrogenized amorphous silicon in relation to doping

Peculiarities of defect formation in InP single crystals doped with donor (S, Ge) and acceptor (Zn) impurities

International Nuclear Information System (INIS)

Mikryukova, E.V.; Morozov, A.N.; Berkova, A.V.; Nashel'skij, A.Ya.; Yakobson, S.V.

1988-01-01

Peculiarities of dislocation and microdefect formation in InP monocrystals doped with donor (S,Ge) and acceptor (Zn) impurities are investigated by the metallography. Dependence of dislocation density on the concentration of alloying impurity is established. Microdefects leading to the appearance of 5 different types of etch figures are shown to be observed in doped InP monocrystals. The mechanism of microdefect formation is suggested

Structural, electronic properties, and quantum capacitance of B, N and P-doped armchair carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Mousavi-Khoshdel, S. Morteza, E-mail: mmousavi@iust.ac.ir [Department of Chemistry, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Jahanbakhsh-bonab, Parisa [Department of Chemistry, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Targholi, Ehsan [Young Researchers and Elite Club, Abhar Branch, Islamic Azad University, Abhar (Iran, Islamic Republic of)

2016-10-07

Using DFT calculations, we study the structural parameters, electronic properties and quantum capacitance of N, B, and P-doped armchair carbon nanotubes (CNTs). Fermi level shifts towards conduction band and valence band in N- and B-doped CNTs, respectively. While in the case of P atom, despite having an extra valence electron than carbon, there is no shift in Fermi level. The results revealed from a symmetric capacitance enhancement in P-doped CNT and an asymmetric capacitance enhancement in B and N-doped CNTs. The greatest amount of quantum capacitance of N-doped (6, 6) CNT could be achieved at the concentration range of 0.1–0.15. - Highlights: • Exploration of variation in quantum capacitance of CNTs through doping N, B and P atoms. • Quantum capacitance of CNTs is sensitive to impurities entered in carbon nanotubes. • Maximum quantum capacitance of N-doped CNTs is achieved at the concentration range of 0.1–0.15.

Electronic and optical properties of Y-doped Si{sub 3}N{sub 4} by density functional theory

Energy Technology Data Exchange (ETDEWEB)

Huang, Zhifeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Chen, Fei, E-mail: chenfei027@gmail.com [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Key Laboratory of Advanced Technology for Specially Functional Materials, Ministry of Education, Wuhan University of Technology, Wuhan 430070 (China); Su, Rui; Wang, Zhihao; Li, Junyang; Shen, Qiang [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zhang, Lianmeng [State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Key Laboratory of Advanced Technology for Specially Functional Materials, Ministry of Education, Wuhan University of Technology, Wuhan 430070 (China)

2015-07-15

Highlights: • Y-doped α-Si{sub 3}N{sub 4} and β-Si{sub 3}N{sub 4} are systematically investigated by DFT. • Impacts of local structure and bond character on electronic property are studied. • Static dielectric constants and optical absorption properties are investigated. - Abstract: Geometry structures, formation energies, electronic and optical properties of Y-doped α-Si{sub 3}N{sub 4} and β-Si{sub 3}N{sub 4} are investigated based on the density functional theory (DFT). The low values of formation energies indicate both Y-doped Si{sub 3}N{sub 4} models can be easily synthesized. Besides, the negative formation energies of α-Y{sub i}-Si{sub 3}N{sub 4} demonstrate that interstitial Y-doped α-Si{sub 3}N{sub 4} has an excellent stability. The energies of impurity levels are different resulting from the different chemical environment around Y atoms. The impurity levels localized in the band gap reduces the maximum energy gaps, which enhances the optical properties of Si{sub 3}N{sub 4}. The static dielectric constants become larger and the optical absorption spectra show the red-shift phenomena for all Y-doped Si{sub 3}N{sub 4} models.

Effect of suprathermal electrons on the impurity ionization state

International Nuclear Information System (INIS)

Ochando, M A; Medina, F; Zurro, B; McCarthy, K J; Pedrosa, M A; Baciero, A; Rapisarda, D; Carmona, J M; Jimenez, D

2006-01-01

The effect of electron cyclotron resonance heating induced suprathermal electron tails on the ionization of iron impurities in magnetically confined plasmas is investigated. The behaviour of plasma emissivity immediately after injection provides evidence of a spatially localized 'shift' towards higher charge states of the impurity. Bearing in mind that the non-inductive plasma heating methods generate long lasting non-Maxwellian distribution functions, possible implications on the deduced impurity transport coefficients, when fast electrons are present, are discussed

Electronic structure of deep impurity centers in silicon

International Nuclear Information System (INIS)

Oosten, A.B. van.

1989-01-01

This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

Electronic structures of N- and C-doped NiO from first-principles calculations

International Nuclear Information System (INIS)

Long, Run; English, Niall J.; Mooney, Damian A.

2010-01-01

The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this Letter, we have performed first-principles calculations on the electronic properties of N- and C-doped NiO to ascertain if its band gap may be narrowed theoretically. It was found that impurity bands driven by N 2p or C 2p states appear in the band gap of NiO and that some of these locate at the conduction band minimum, which leads to a significant band gap narrowing. Our results show that N-doped NiO may serve as a potential photocatalyst relative to C-doped NiO, due to the presence of some recombination centres in C-doped NiO.

Influence of hydrogen impurities on p-type resistivity in Mg-doped GaN films

International Nuclear Information System (INIS)

Yang, Jing; Zhao, Degang; Jiang, Desheng; Chen, Ping; Zhu, Jianjun; Liu, Zongshun; Le, Lingcong; He, Xiaoguang; Li, Xiaojing; Zhang, Y. T.; Du, G. T.

2015-01-01

The effects of hydrogen impurities on p-type resistivity in Mg-doped GaN films were investigated. It was found that hydrogen impurities may have the dual role of passivating Mg Ga acceptors and passivating donor defects. A decrease in p-type resistivity when O 2 is introduced during the postannealing process is attributed to the fact that annealing in an O 2 -containing environment can enhance the dissociation of Mg Ga -H complexes as well as the outdiffusion of H atoms from p-GaN films. However, low H concentrations are not necessarily beneficial in Mg-doped GaN films, as H atoms may also be bound at donor species and passivate them, leading to the positive effect of reduced compensation

Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

Science.gov (United States)

Fotoohi, Somayeh; Haji-Nasiri, Saeed

2018-04-01

Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

Thermal phonon scattering in silicon doped with Li, P and Li-O; influence of the electronic structure of the impurities

International Nuclear Information System (INIS)

Fortier, Dominique.

1976-07-01

Besides the three phonon scattering mechanisms generally considered in insulators, i.e. boundary effect, isotopic scattering and phonon-phonon interaction, the electron-phonon scattering mechanism was studied with special reference to the scattering of thermal phonons by donor impurities in silicon. In order to demonstrate clearly the effect of the electronic structure of the impurity on this scattering, three donor centres were investigated: Li, Li-O and P. On the basis of the calculated relaxation times it was possible from theoretical analysis to account for the main results and to explain why the Li centre scatters thermal phonons more efficiently than Li-O and P centres in the isolated impurity range [fr

First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene

Science.gov (United States)

Luan, Zhaohui; Zhao, Lei; Chang, Hao; Sun, Dan; Tan, Changlong; Huang, Yuewu

2017-11-01

The structural, electronic and magnetic properties of Eu-doped phosphorene with different doping concentrations were investigated by first-principles calculations for the first time. The calculations show that Eu-doped phosphorene systems are stable and have the large magnetic moments of more than 6 μB by 2.7, 6.25 and 12.5 at.% doping concentrations. The major contribution to the magnetic moment stems from the 4f states of Eu-doped atom. Meanwhile, Eu-doped atom introduces the impurity bands which can be changed by different doping concentrations. In order to determine the magnetic interaction, the different configurations for two Eu atoms doping in 3 × 3 × 1 phosphorene supercell were studied, which reveals that all of the configurations tend to form ferromagnetic. These results can provide references for inducing large magnetism of two-dimensional phosphorene, which are valuable for their applications in spintronic devices and novel semiconductor materials.

Effect of Impurities on the Triple Point of Water: Experiments with Doped Cells at Different Liquid Fractions

Science.gov (United States)

Dobre, M.; Peruzzi, A.; Kalemci, M.; Van Geel, J.; Maeck, M.; Uytun, A.

2018-05-01

Recent international comparisons showed that there is still room for improvement in triple point of water (TPW) realization uncertainty. Large groups of cells manufactured, maintained and measured in similar conditions still show a spread in the realized TPW temperature that is larger than the best measurement uncertainties (25 µK). One cause is the time-dependent concentration of dissolved impurities in water. The origin of such impurities is the glass/quartz envelope dissolution during a cell lifetime. The effect is a difference in the triple point temperature proportional to the impurities concentration. In order to measure this temperature difference and to investigate the effect of different types of impurities, we manufactured doped cells with different concentrations of silicon (Si), boron (B), sodium (Na) and potassium (K), the glass main chemical components. To identify any influence of the filling process, two completely independent manufacturing procedures were followed in two different laboratories, both national metrology institutes (VSL, Netherlands and UME, Turkey). Cells glass and filling water were also different while the doping materials were identical. Measuring the temperature difference as a function of the liquid fraction is a method to obtain information about impurities concentrations in TPW. Only cells doped with 1 µmol·mol-1 B, Na and K proved to be suitable for measurements at different liquid fractions. We present here the results with related uncertainties and discuss the critical points in this experimental approach.

Effect of (Mn,Cr) co-doping on structural, electronic and magnetic properties of zinc oxide by first-principles studies

Science.gov (United States)

Aimouch, D. E.; Meskine, S.; Boukortt, A.; Zaoui, A.

2018-04-01

In this study, structural, electronic and magnetic properties of Mn doped (ZnO:Mn) and (Mn,Cr) co-doped zinc oxide (ZnO:(Mn,Cr)) have been calculated with the FP-LAPW method by using the LSDA and LSDA+U approximations. Going through three configurations of Mn,Cr co-doped ZnO corresponding to three different distances between manganese and chromium, we have analyzed that ZnO:(Mn,Cr) system is more stable in its preferred configuration2. The lattice constant of undoped ZnO that has been calculated in this study is in a good agreement with the experimental and theoretical values. It was found to be increased by doping with Mn or (Mn,Cr) impurities. The band structure calculations showed the metallic character of Mn doped and Mn,Cr co-doped ZnO. As results, by using LSDA+U (U = 6eV), we show the half-metallic character of ZnO:Mn and ZnO:Mn,Cr. We present the calculated exchange couplings d-d of Mn doped ZnO which is in a good agreement with the former FPLO calculation data and the magnetization step measurement of the experimental work. The magnetic coupling between neighboring Mn impurities in ZnO is found to be antiferromagnetic. In the case of (Mn,Cr) co-doped ZnO, the magnetic coupling between Mn and Cr impurities is found to be antiferromagnetic for configuration1 and 3, and ferromagnetic for configuration2. Thus, the ferromagnetic coupling is weak in ZnO:Mn. Chromium co-doping greatly enhance the ferromagnetism, especially when using configuration2. At last, we present the 2D and 3D spin-density distribution of ZnO:Mn and ZnO:(Mn,Cr) where the ferromagnetic state in ZnO:(Mn,Cr) comes from the strong p-d and d-d interactions between 2p-O, 3d-Mn and 3d-Cr electrons. The results of our calculations suggest that the co-doping ZnO(Mn, Cr) can be among DMS behavior for spintronic applications.

The influence of impurities on the recovery of radiation defects in niobium

International Nuclear Information System (INIS)

Petzold, J.

1986-01-01

Pure niobium and doped niobium are irradiated with electrons (3 MeV) at a temperature of 7-8 K. During annealing the influence of the different impurities and of their doping concentration on the recovery of the electric conductivity are investigated. (BHO)

Electronic and magnetic properties of SnS2 monolayer doped with non-magnetic elements

Science.gov (United States)

Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Wang, Ling-Ling

2018-05-01

We performed a systematic study of the electronic structures and magnetic properties of SnS2 monolayer doped with non-magnetic elements in groups IA, IIA and IIIA based on the first-principles methods. The doped systems exhibit half-metallic and metallic natures depending on the doping elements. The formation of magnetic moment is attributable to the cooperative effect of the Hund's rule coupling and hole concentration. The spin polarization can be stabilized and enhanced through confining the delocalized impurity states by biaxial tensile strain in hole-doped SnS2 monolayer. Both the double-exchange and p-p exchange mechanisms are simultaneously responsible for the ferromagnetic ground state in those hole-doped materials. Our results demonstrate that spin polarization can be induced and controlled in SnS2 monolayers by non-magnetic doping and tensile strain.

The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations

International Nuclear Information System (INIS)

Fu, Nannan; Li, Enling; Cui, Zhen; Ma, Deming; Wang, Wei; Zhang, Yulong; Song, Sha; Lin, Jie

2014-01-01

Highlights: • The P impurities tend to enrich at the surface of GaN nanowires. • The lattice parameters of GaN nanowires are changed by the P impurity. • Donor impurity level appears when the P impurity substitutes for the Ga atom. • The band gap decreases slightly when the P impurity substitutes for the N atom. - Abstract: The electronic properties of phosphorus-doped unsaturated and saturated gallium nitride (GaN) nanowires have been investigated from first-principles using the ultrasoft pseudopotential method. The results of these calculations indicate that the P impurities are enriched at the surface of gallium nitride nanowires, and that the structural symmetry of GaN nanowires is broken due to changes in the lattice parameters. When the P impurity substitutes for the Ga atom, the width of band gap increases at the Γ point, a donor impurity level appears in the band gap, and the P impurity and adjacent N atoms exists covalent interaction. Moreover, when the P impurity substitutes for the N atom, the width of the band gap decreases slightly at the Γ point, there is no obvious impurity level in the band gap, and P–Ga covalent bonds are formed, including those composed of ionic bonds. These conclusions indicate that the incorporation of P impurities can improve the field emission performance of GaN nanowires, which is consistent with the experimental results

The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations

Energy Technology Data Exchange (ETDEWEB)

Fu, Nannan; Li, Enling, E-mail: Lienling@xaut.edu.cn; Cui, Zhen; Ma, Deming; Wang, Wei; Zhang, Yulong; Song, Sha; Lin, Jie

2014-05-01

Highlights: • The P impurities tend to enrich at the surface of GaN nanowires. • The lattice parameters of GaN nanowires are changed by the P impurity. • Donor impurity level appears when the P impurity substitutes for the Ga atom. • The band gap decreases slightly when the P impurity substitutes for the N atom. - Abstract: The electronic properties of phosphorus-doped unsaturated and saturated gallium nitride (GaN) nanowires have been investigated from first-principles using the ultrasoft pseudopotential method. The results of these calculations indicate that the P impurities are enriched at the surface of gallium nitride nanowires, and that the structural symmetry of GaN nanowires is broken due to changes in the lattice parameters. When the P impurity substitutes for the Ga atom, the width of band gap increases at the Γ point, a donor impurity level appears in the band gap, and the P impurity and adjacent N atoms exists covalent interaction. Moreover, when the P impurity substitutes for the N atom, the width of the band gap decreases slightly at the Γ point, there is no obvious impurity level in the band gap, and P–Ga covalent bonds are formed, including those composed of ionic bonds. These conclusions indicate that the incorporation of P impurities can improve the field emission performance of GaN nanowires, which is consistent with the experimental results.

Electronic Raman response in electron-doped cuprate superconductors

International Nuclear Information System (INIS)

Geng Zhihao; Feng Shiping

2012-01-01

The electronic Raman response in the electron-doped cuprate superconductors is studied based on the t-t'-J model. It is shown that although the domelike shape of the doping dependent peak energy in the B 2g symmetry is a common feature for both electron-doped and hole-doped cuprate superconductors, there are pronounced deviations from a cubic response in the B 2g channel and a linear response in the B 2g channel for the electron-doped case in the low energy limit. It is also shown that these pronounced deviations are mainly caused by a nonmonotonic d-wave gap in the electron-doped cuprate superconductors.

Role of Sn impurity on electronic topological transitions in 122 Fe-based superconductors

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Haranath, E-mail: hng@rrcat.gov.in [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Sen, Smritijit [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

2016-08-25

We show that only a few percentage of Sn doping at the Ba site on BaFe{sub 2}As{sub 2}, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d{sub xy} band of Fe undergoes electron like transition due to 4% Sn doping. Lifshitz transition is found in BaFe{sub 2}As{sub 2} system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe{sub 2}As{sub 2}, CaFe{sub 2}As{sub 2} in agreement with experimental observations. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in tin-flux grown single crystals method of synthesizing 122 materials and inter-relationship among the Lifshitz transition, magnetism and superconductivity. - Highlights: • Electronic topological transition due to Sn contamination in BaFe{sub 2}As{sub 2}. • Hole like Fe-d{sub xy} band converts into electron like in 3% Sn contaminated BaFe{sub 2}As{sub 2}. • Electron like Fe-d{sub xz}, d{sub yz} bands moves above Fermi Level at X,Y points. • No Lifshitz transition found in Sn-contaminated Sr-122, Ca-122 systems.

Impurity photovoltaic effect in silicon solar cell doped with sulphur: A numerical simulation

International Nuclear Information System (INIS)

Azzouzi, Ghania; Chegaar, Mohamed

2011-01-01

The impurity photovoltaic effect (IPV) has mostly been studied in various semiconductors such as silicon, silicon carbide and GaAs in order to increase infrared absorption and hence cell efficiency. In this work, sulphur is used as the IPV effect impurity incorporated in silicon solar cells. For our simulation we use the numerical device simulator (SCAPS). We calculate the solar cell performances (short circuit current density J sc , open circuit voltage V oc , conversion efficiency η and quantum efficiency QE). We study the influence of light trapping and certain impurity parameters like impurity concentration and position in the gap on the solar cell performances. Simulation results for IPV effect on silicon doped with sulphur show an improvement of the short circuit current and the efficiency for sulphur energy levels located far from the middle of the band gap especially at E c -E t =0.18 eV.

Effect of doping of OH- and CN- on the liberation of I2 molecules in KI by gamma-irradiation, impurity concentration effect

International Nuclear Information System (INIS)

Shirke, A.K.; Pode, R.B.; Deshmukh, B.T.

1996-01-01

Photodecomposition of pure and doped KI powder (KI:KOH; KI:KCN; Impurity concentration, 100, 300, 500, 700 and 1000 ppm) to produce free I 2 molecules during gamma irradiation is studied with the help of absorption and IR measurements. Large number of I 2 molecules are formed in pure KI as compared to the doped samples. Hydroxide impurity increases the rate of liberation of I 2 molecules whereas the cyanide impurity decreases the rate of liberation of I 2 molecules. (Author)

Impurity induced resistivity upturns in underdoped cuprates

Energy Technology Data Exchange (ETDEWEB)

Das, Nabyendu, E-mail: nabyendudas@gmail.com; Singh, Navinder

2016-01-28

Impurity induced low temperature upturns in both the ab-plane and the c-axis dc-resistivities of cuprates in the pseudogap state have been observed in experiments. We provide an explanation of this phenomenon by incorporating impurity scattering of the charge carriers within a phenomenological model proposed by Yang, Rice and Zhang. The scattering between charge carriers and the impurity atom is considered within the lowest order Born approximation. Resistivity is calculated within Kubo formula using the impurity renormalized spectral functions. Using physical parameters for cuprates, we describe qualitative features of the upturn phenomena and its doping evolution that coincides with the experimental findings. We stress that this effect is largely due to the strong electronic correlations.

Impurity induced resistivity upturns in underdoped cuprates

International Nuclear Information System (INIS)

Das, Nabyendu; Singh, Navinder

2016-01-01

Impurity induced low temperature upturns in both the ab-plane and the c-axis dc-resistivities of cuprates in the pseudogap state have been observed in experiments. We provide an explanation of this phenomenon by incorporating impurity scattering of the charge carriers within a phenomenological model proposed by Yang, Rice and Zhang. The scattering between charge carriers and the impurity atom is considered within the lowest order Born approximation. Resistivity is calculated within Kubo formula using the impurity renormalized spectral functions. Using physical parameters for cuprates, we describe qualitative features of the upturn phenomena and its doping evolution that coincides with the experimental findings. We stress that this effect is largely due to the strong electronic correlations.

Photoluminescence studies of ZnO doped with stable and radioactive impurities

CERN Document Server

Cullen, Joseph; Martin O, Henry

In this work the IIb-VI compound semiconductor ZnO is doped, via ion implantation of stable and radioactive isotopes, in order to investigate the chemical nature of exciton re-combinations bound to previously unidentified defects. Photo-luminescence (PL) is discussed and is used extensively as the primary investigative technique. A new defect emission feature, centred around 3.324 eV, is found to be related to Ge impurities occupying substitutional Zn sites in ZnO. This centre is investigated by temperature dependent PL, piezo-spectroscopy and Zeeman spectroscopy. The centre is donor-like in nature. Uniaxial stress measurements indicate that the defect centre has trigonal symmetry and applied magnetic field measurements reveal the neutral charge state of the centre and the donor-like binding mechanism. Subsequent to this, a study is undertaken of the iso-electronic defect Hg in ZnO studying the zero phonon feature at 3.279 eV and its associated phonon replica band. Temperature dependent measurements reveal tw...

Radiative recombination in doped indium phosphide crystals

International Nuclear Information System (INIS)

Negreskul, V.V.; Russu, E.V.; Radautsan, S.I.; Cheban, A.G.; AN Moldavskoj SSR, Kishinev. Inst. Prikladnoj Fiziki)

1975-01-01

Photoluminiscence spectra of nondoped n-InP and their change upon doping with silicon, cadmium, zinc and copper impurities were studied. The shortest wave band at 1.41 eV is connected with radiative electron transition from a shallow donor level (probably silicon) to valent zone, while the band with maximum at 1.37 - 1.39 eV is due to radiative electron transition to an acceptor level whose energy depends upon the nature and concentration of impurity implanted. The luminescence of Light-doped p-InP crystals enables to estimate the ionization energies of acceptor levels in cadmium (Esub(a)=0.043 eV) and zinc (Esub(a)=0.027 eV). Energies of acceptor levels (0.22 and 0.40 eV) due to copper impurity are determined. Intensity of edge emission in the specimens light-doped with silicon is higher than in the nondoped n-InP crystals

The effect of impurities on the electronic properties of MgO

Energy Technology Data Exchange (ETDEWEB)

Jalili, Seifollah [Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: sjalili@nano.ipm.ac.ir; Majidi, Roya [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

2008-10-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively.

The effect of impurities on the electronic properties of MgO

International Nuclear Information System (INIS)

Jalili, Seifollah; Majidi, Roya

2008-01-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

Science.gov (United States)

Li, Shuai; Wang, Chen; Zheng, Shi-Han; Wang, Rui-Qiang; Li, Jun; Yang, Mou

2018-04-01

The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.

Simulation of iron impurity in BaTiO3 crystals

International Nuclear Information System (INIS)

Stashans, Arvids; Castillo, Darwin

2009-01-01

Iron-doped barium titanate (BaTiO 3 ) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO 3 crystal has been discussed too.

Impurity sublattice localization in ZnO revealed by li marker diffusion

DEFF Research Database (Denmark)

Azarov, A.Yu.; Knutsen, K.E.; Neuvonen, P.T.

2013-01-01

Sublattice localization of impurities in compound semiconductors, e.g., ZnO, determines their electronic and optical action. Despite that the impurity position may be envisaged based on charge considerations, the actual localization is often unknown, limiting our understanding of the incorporation...... and possible doping mechanisms. In this study, we demonstrate that the preferential sublattice occupation for a number of impurities in ZnO can be revealed by monitoring Li diffusion. In particular, using ion implantation, the impurity incorporation into the Zn sublattice (holds for, B, Mg, P, Ag, Cd, and Sb...

Impurity bubbles in a BEC

Science.gov (United States)

Timmermans, Eddy; Blinova, Alina; Boshier, Malcolm

2013-05-01

Polarons (particles that interact with the self-consistent deformation of the host medium that contains them) self-localize when strongly coupled. Dilute Bose-Einstein condensates (BECs) doped with neutral distinguishable atoms (impurities) and armed with a Feshbach-tuned impurity-boson interaction provide a unique laboratory to study self-localized polarons. In nature, self-localized polarons come in two flavors that exhibit qualitatively different behavior: In lattice systems, the deformation is slight and the particle is accompanied by a cloud of collective excitations as in the case of the Landau-Pekar polarons of electrons in a dielectric lattice. In natural fluids and gases, the strongly coupled particle radically alters the medium, e.g. by expelling the host medium as in the case of the electron bubbles in superfluid helium. We show that BEC-impurities can self-localize in a bubble, as well as in a Landau-Pekar polaron state. The BEC-impurity system is fully characterized by only two dimensionless coupling constants. In the corresponding phase diagram the bubble and Landau-Pekar polaron limits correspond to large islands separated by a cross-over region. The same BEC-impurity species can be adiabatically Feshbach steered from the Landau-Pekar to the bubble regime. This work was funded by the Los Alamos LDRD program.

Magnetic impurity coupled to interacting conduction electrons

International Nuclear Information System (INIS)

Schork, T.

1996-01-01

We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of a 1/N f expansion. The correlations among the conduction electrons are described by a Hubbard Hamiltonian and are treated to the lowest order in the interaction strength. We find that their effect on the Kondo temperature, T K , in the Kondo limit is twofold: first, the position of the impurity level is shifted due to the reduction of charge fluctuations, which reduces T K . Secondly, the bare Kondo exchange coupling is enhanced as spin fluctuations are enlarged. In total, T K increases. Both corrections require intermediate states beyond the standard Varma-Yafet ansatz. This shows that the Hubbard interaction does not just provide quasiparticles, which hybridize with the impurity, but also renormalizes the Kondo coupling. copyright 1996 The American Physical Society

Electric-field gradients at Ta impurities in Sc{sub 2}O{sub 3} semiconductor

Energy Technology Data Exchange (ETDEWEB)

Richard, Diego, E-mail: richard@fisica.unlp.edu.ar [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Munoz, Emiliano L. [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Errico, Leonardo A. [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, 2700 Pergamino, Argentina. (Argentina); Renteria, Mario [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina)

2012-08-15

In this work we present an ab initio study of Ta-doped Sc{sub 2}O{sub 3} semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites of the host structure, using the Augmented Plane Wave plus Local Orbitals (APW+lo) method. The structural atomic relaxations and the electric-field gradients (EFG) were studied for different charge states of the cell in order to simulate different ionization states of the double-donor Ta impurity. From the results for the EFG tensor at Ta impurity sites and the comparison with experimental results obtained using the Time-Differential {gamma}-{gamma} Perturbed-Angular-Correlations technique we could determined the structural distortions induced by the Ta impurity and the electronic structure of the doped-semiconductor.

Study of radioactive impurities in neutron transmutation doped germanium

Energy Technology Data Exchange (ETDEWEB)

Mathimalar, S.; Dokania, N.; Singh, V. [India-based Neutrino Observatory, Tata Institute of Fundamental Research, Mumbai 400 005 (India); Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Nanal, V., E-mail: nanal@tifr.res.in [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Mumbai 400 005 (India); Pillay, R.G. [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Mumbai 400 005 (India); Shrivastava, A. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Jagadeesan, K.C.; Thakare, S.V. [Isotope Production and Applications Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

2015-02-21

A program to develop low temperature (mK) sensors with neutron transmutation doped Ge for rare event studies with a cryogenic bolometer has been initiated. For this purpose, semiconductor grade Ge wafers are irradiated with thermal neutron flux from Dhruva reactor at Bhabha Atomic Research Centre (BARC), Mumbai. Spectroscopic studies of irradiated samples have revealed that the environment of the capsule used for irradiating the sample leads to significant levels of {sup 65}Zn, {sup 110m}Ag and {sup 182}Ta impurities, which can be reduced by chemical etching of approximately ∼50μm thick surface layer. From measurements of the etched samples in the low background counting setup, activity due to trace impurities of {sup 123}Sb in bulk Ge is estimated to be ∼1Bq/g after irradiation. These estimates indicate that in order to use the NTD Ge sensors for rare event studies, a cooldown period of ∼2 years would be necessary to reduce the radioactive background to ≤1mBq/g.

Stacking change in MoS2 bilayers induced by interstitial Mo impurities.

Science.gov (United States)

Cortés, Natalia; Rosales, Luis; Orellana, Pedro A; Ayuela, Andrés; González, Jhon W

2018-02-01

We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS 2 bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine bilayer, because the most stable form of stacking changes from AA' (undoped) into AB' (doped). The occurrence of Mo impurities in different positions shows their split electronic levels in the energy gap, following octahedral and tetrahedral crystal fields. The energy stability is related to the accommodation of Mo impurities compacted in hollow sites between layers. Other less stable configurations for Mo dopants have larger interlayer distances and band gaps than those for the most stable stacking. Our findings suggest possible applications such as exciton trapping in layers around impurities, and the control of bilayer stacking by Mo impurities in the growth process.

Simulation of iron impurity in BaTiO{sub 3} crystals

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids, E-mail: arvids@utpl.edu.e [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Castillo, Darwin [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2009-05-01

Iron-doped barium titanate (BaTiO{sub 3}) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO{sub 3} crystal has been discussed too.

The role of Co impurities and oxygen vacancies in the ferromagnetism of Co-doped SnO2: GGA and GGA+U studies

International Nuclear Information System (INIS)

Wang Hongxia; Yan Yu; Mohammed, Y. Sh.; Du Xiaobo; Li Kai; Jin Hanmin

2009-01-01

The electronic structure and ferromagnetic stability of Co-doped SnO 2 are studied using the first-principle density functional method within the generalized gradient approximation (GGA) and GGA+U schemes. The addition of effective U Co transforms the ground state of Co-doped SnO 2 to insulating from half-metallic and the coupling between the nearest neighbor Co spins to weak antimagnetic from strong ferromagnetic. GGA+U Co calculations show that the pure substitutional Co defects in SnO 2 cannot induce the ferromagnetism. Oxygen vacancies tend to locate near Co atoms. Their presence increases the magnetic moment of Co and induces the ferromagnetic coupling between two Co spins with large Co-Co distance. The calculated density of state and spin density distribution calculated by GGA+U Co show that the long-range ferromagnetic coupling between two Co spins is mediated by spin-split impurity band induced by oxygen vacancies. More charge transfer from impurity to Co-3d states and larger spin split of Co-3d and impurity states induced by the addition of U Co enhance the ferromagnetic stability of the system with oxygen vacancies. By applying a Coulomb U O on O 2 s orbital, the band gap is corrected for all calculations and the conclusions derived from GGA+U Co calculations are not changed by the correction of band gap.

Coupled influence of noise and damped propagation of impurity on linear and nonlinear polarizabilities of doped quantum dots

International Nuclear Information System (INIS)

Ganguly, Jayanta; Ghosh, Manas

2015-01-01

Highlights: • Linear and nonlinear polarizabilities of quantum dot are studied. • Quantum dot is doped with a repulsive impurity. • Doped system is subject to Gaussian white noise. • Dopant migrates under damped condition. • Noise-damping coupling affects polarizabilities. - Abstract: We investigate the profiles of diagonal components of static and frequency-dependent linear, first, and second nonlinear polarizabilities of repulsive impurity doped quantum dot. We have considered propagation of dopant within an environment that damps the motion. Simultaneous presence of noise inherent to the system has also been considered. The dopant has a Gaussian potential and noise considered is a Gaussian white noise. The doped system is exposed to an external electric field which could be static or time-dependent. Noise undergoes direct coupling with damping and the noise-damping coupling strength appears to be a crucial parameter that designs the profiles of polarizability components. This happens because the coupling strength modulates the dispersive and asymmetric character of the system. The frequency of external field brings about additional features in the profiles of polarizability components. The present investigation highlights some useful features in the optical properties of doped quantum dots

Satellite NMR in Cu doped with transition impurities

International Nuclear Information System (INIS)

Slichter, C.P.

1979-01-01

Measurements were made of the conduction electron spin magnetization density, M/sub sigma/(R vector) near iron group atoms (Sc through Ni) in Cu. M/sub sigma/(R vector) produces an additional effective local field which shifts the NMR frequency of nearby shells of Cu nuclei relative to Cu nuclei far from all impurities. Resonances of nearby shells appear as weak satellites to the strong resonance of distant Cu nuclei (the main line). M/sub sigma/(R vector) at a given site is proportional through know constants to the splitting of the satellite from the main line. The shell was identified giving rise to the satellite in many cases by use of single crystals. A good approximation M/sub sigma/(R vector) is proportional to the spin susceptibility chi/sub s/ of the impurity. For CuCr we find a large temperature independent chi/sub s/, in contrast to CuMn and CuFe. The results lead to a picture of the electronic structure of Cr, Mn, and Fe along the lines of Schrieffer and Hirst as ions with integral numbers of d-electrons, possessing crystal field and spin-orbit couplings

Electronic properties of iron impurity in hcp metals from Moessbauer studies

International Nuclear Information System (INIS)

Janot, C.; Delcroix, P.

1975-01-01

Moessbauer spectroscopy was used in quantitative investigating the electronic properties of iron impurities in hexagonal close-packed metals. Beryllium of the highest commercially obtainable purity containing about 300 ppm residual impurities was used as a host element. Experimental evidence is given for the existence of localized electronic states which have non-spherical distribution and obviously contribute especially to the electric field gradient. Iron impurity seems to retain the same electronic behaviour as long as the host hcp metal is a normal one (Mg, Cd, Zn), but the localized electronic states seem to disappear when the host is a transition hcp metal (Co, Ti, Sc, Zr, etc.). (Z.S.)

Characteristics of post-disruption runaway electrons with impurity pellet injection

International Nuclear Information System (INIS)

Kawano, Yasunori; Nakano, Tomohide; Isayama, Akihiko; Asakura, Nobuyuki; Tamai, Hiroshi; Kubo, Hirotaka; Takenaga, Hidenobu; Bakhtiari, Mohammad; Ide, Shunsuke; Kondoh, Takashi; Hatae, Takaki

2005-01-01

Characteristics of post-disruption runaway electrons with impurity pellet injection were investigated for the first time using the JT-60U tokamak device. A clear deposition of impurity neon ice pellets was observed in a post-disruption runaway plasma. The pellet ablation was attributed to the energy deposition of relativistic runaway electrons in the pellet. A high normalized electron density was stably obtained with n e bar /n GW ∼2.2. Effects of prompt exhaust of runaway electrons and reduction of runaway plasma current without large amplitude MHD activities were found. One possible explanation for the basic behavior of runaway plasma current is that it follows the balance of avalanche generation of runaway electrons and slowing down predicted by the Andersson-Helander model, including the combined effect of collisional pitch angle scattering and synchrotron radiation. Our results suggested that the impurity pellet injection reduced the energy of runaway electrons in a stepwise manner. (author)

Impurities-Si interstitials interaction in Si doped with B or Ga during ion irradiation

International Nuclear Information System (INIS)

Romano, L; Piro, A M; Grimaldi, M G; Rimini, E

2005-01-01

Substitutional impurities (B, Ga) in Si experienced an off-lattice displacement during ion-irradiation using a H + or He + beam at room temperature in random incidence. Samples were prepared by solid phase epitaxy (SPE) of pre-amorphized Si subsequently implanted with B and Ga at a concentration of about 1 x10 20 at.cm -3 confined in a 300 nm thick surface region. The lattice location of impurities was performed by a channelling technique along different axes ( , ) using the 11 B(p,α) 8 Be reaction and standard RBS for B and Ga, respectively. The normalized channelling yield χ of the impurity signal increases with the ion fluence, indicating a progressive off-lattice displacement of the dopant during irradiation in random incidence, until it saturates at χ F I ) generated by the impinging beam in the doped region

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

International Nuclear Information System (INIS)

Maldonado, Frank; Rivera, Richard; Stashans, Arvids

2012-01-01

Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped α-Cr 2 O 3 crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

Energy Technology Data Exchange (ETDEWEB)

Maldonado, Frank; Rivera, Richard [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Stashans, Arvids, E-mail: arvids@utpl.edu.ec [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2012-04-15

Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped {alpha}-Cr{sub 2}O{sub 3} crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

Impurity effects in two-electron coupled quantum dots: entanglement modulation

International Nuclear Information System (INIS)

Acosta Coden, Diego S; Romero, Rodolfo H; Ferrón, Alejandro; Gomez, Sergio S

2013-01-01

We present a detailed analysis of the electronic and optical properties of two-electron quantum dots with a two-dimensional Gaussian confinement potential. We study the effects of Coulomb impurities and the possibility of manipulating the entanglement of the electrons by controlling the confinement potential parameters. The degree of entanglement becomes highly modulated by both the location and charge screening of the impurity atom, resulting in two regimes: one of low entanglement and the other of high entanglement, with both of them mainly determined by the magnitude of the charge. It is shown that the magnitude of the oscillator strength of the system could provide an indication of the presence and characteristics of impurities and, therefore, the degree of entanglement. (paper)

The electronic structure of impurities in semiconductors

CERN Multimedia

Nylandsted larsen, A; Svane, A

2002-01-01

The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

Spectroscopic and electron-ion collision data for plasma impurities

International Nuclear Information System (INIS)

Faenov, A.; Marchand, R.; Tawara, H.; Vainshtein, L.; Wiese, W.

1992-01-01

This Working Group Report briefly reviews and summarizes the available spectroscopic and electron-ion collision data for plasma impurities. Included are lithium, neon, and argon, which, although they are not plasma impurities per se, are introduced into the plasma through the application of diagnostic techniques. 32 refs, 2 tabs

Effects of heavy impurity doping on the np product in p-GaAs

International Nuclear Information System (INIS)

Klausmeier-Brown, M.E.; Melloch, M.R.; Lundstrom, M.S.

1990-01-01

Heavy impurity doping has a strong effect on the np product of n 2 ie , in p-GaAs. The authors' initial work made use of a successive etch technique to extract the electron injection current in p-n diodes and to measure n 2 ie D n up to N A ∼ 10 19 cm -3 . During the past year the authors used a new approach, analysis of the collector current in n-p-n homojunction bipolar transistors. Because this new approach isolates the current of interest, it offered increased accuracy and enabled us to extend the measurements up to N A ∼ 10 20 cm -3 . These new measurements confirm the diode-based data below 10 19 cm -3 , but show that its extrapolation above 10 19 cm -3 would yield incorrect results. The authors' previous work on the implications of effective bandgap shrinkage for GaAs-based solar cells is reassessed in light of the newer data

Defect formation in heavily doped Si upon irradiation

International Nuclear Information System (INIS)

Gubskaya, V.I.; Kuchinskii, P.V.; Lomako, V.M.

1981-01-01

The rates of the carrier removal and radiation defect introduction into n- and p-Si in the concentration range of 10 14 to 10 17 cm -3 upon 7-MeV-electron irradiation have been studied. The spectrum of the vacancy-type defects, defining the carrier removal rate in lightly doped crystals has been found. With doping level increase the carrier removal rate grows irrespective of conductivity type, and at n 0 , p 0 > 10 17 cm -3 is close to the total displacement number. At the same time a decrease in the introduction rate of the known vacancy-type defects is observed. x It is shown that a considerable growth of the carrier removal rate is defined neither by introduction of shallow compensating centers, nor by change in the primary defect charge state. It is suggested that at high doping impurity concentrations compensation in Si is due to the introduction of complexes doping impurity-interstitial or (impurity atom-interstitial) + vacancy, which give deep levels. (author)

Electronic structure of p type Delta doped systems; Estructura electronica de sistemas dopadas con Delta de tipo p

Energy Technology Data Exchange (ETDEWEB)

Gaggero S, L.M.; Perez A, R. [Departamento de Fisica de los Materiales, Universidad Nacional de Educacion a Distancia, Senda del Rey s/n, 28040 Madrid (Spain)

1998-12-31

We summarize of the results obtained for the electronic structure of quantum wells that consist in an atomic layer doped with impurities of p type. The calculations are made within the frame worth of the wrapper function approach to independent bands and with potentials of Hartree. We study the cases reported experimentally (Be in GaAs and B in Si). We present the levels of energy, the wave functions and the rate of the electronic population between the different subbands, as well as the dependence of these magnitudes with the density of impurities in the layer. The participation of the bans of heavy holes is analysed, light and split-off band in the total electronic population. The effect of the temperature is discussed and we give a possible qualitative explanation of the experimental optical properties. (Author)

Impurity Resonant States p-type Doping in Wide-Band-Gap Nitrides

Science.gov (United States)

Liu, Zhiqiang; Yi, Xiaoyan; Yu, Zhiguo; Yuan, Gongdong; Liu, Yang; Wang, Junxi; Li, Jinmin; Lu, Na; Ferguson, Ian; Zhang, Yong

2016-01-01

In this work, a new strategy for achieving efficient p-type doping in high bandgap nitride semiconductors to overcome the fundamental issue of high activation energy has been proposed and investigated theoretically, and demonstrated experimentally. Specifically, in an AlxGa1-xN/GaN superlattice structure, by modulation doping of Mg in the AlxGa1-xN barriers, high concentration of holes are generated throughout the material. A hole concentration as high as 1.1 × 1018 cm-3 has been achieved, which is about one order of magnitude higher than that typically achievable by direct doping GaN. Results from first-principle calculations indicate that the coupling and hybridization between Mg 2p impurity and the host N 2p orbitals are main reasons for the generation of resonant states in the GaN wells, which further results in the high hole concentration. We expect this approach to be equally applicable for other high bandgap materials where efficient p-type doing is difficult. Furthermore, a two-carrier-species Hall-effect model is proposed to delineate and discriminate the characteristics of the bulk and 2D hole, which usually coexist in superlattice-like doping systems. The model reported here can also be used to explain the abnormal freeze-in effect observed in many previous reports.

Energy levels and far-infrared optical absorption of impurity doped semiconductor nanorings: Intense laser and electric fields effects

Energy Technology Data Exchange (ETDEWEB)

Barseghyan, M.G., E-mail: mbarsegh@ysu.am

2016-11-10

Highlights: • The electron-impurity interaction on energy levels in nanoring have been investigated. • The electron-impurity interaction on far-infrared absorption have been investigated. • The energy levels are more stable for higher values of electric field. - Abstract: The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.

Temperature Dependence of the Spin-Hall Conductivity of a Two-Dimensional Impure Rashba Electron Gas in the Presence of Electron-Phonon and Electron-Electron Interactions

Science.gov (United States)

Yavari, H.; Mokhtari, M.; Bayervand, A.

2015-03-01

Based on Kubo's linear response formalism, temperature dependence of the spin-Hall conductivity of a two-dimensional impure (magnetic and nonmagnetic impurities) Rashba electron gas in the presence of electron-electron and electron-phonon interactions is analyzed theoretically. We will show that the temperature dependence of the spin-Hall conductivity is determined by the relaxation rates due to these interactions. At low temperature, the elastic lifetimes ( and are determined by magnetic and nonmagnetic impurity concentrations which are independent of the temperature, while the inelastic lifetimes ( and related to the electron-electron and electron-phonon interactions, decrease when the temperature increases. We will also show that since the spin-Hall conductivity is sensitive to temperature, we can distinguish the intrinsic and extrinsic contributions.

Energy- and temperature dependences of secondary electron emission of CsI- and CsBr layers doped with Cd

International Nuclear Information System (INIS)

Galij, P.V.; Tsal', N.A.

1983-01-01

The energy and temperature dependences of the secondary electron emission coefficient (SEEC) of CsI-Cd-, CsBr-Cd-, CsI-CsBr layers have been studied. The effect of bivalent cadmium impurity on the SEEC value is investigated. It is shown that implantation of small amounts of Cd 2+ impurity into the lattice of the initial monocrystals might increase the SEEC values of the layers. Temperature dependences (TD) of SEEC are measured and the possibility of comparing experimental results with the Dekker formula is analyzed. A conclusion is drawn that the Dekker model well describes the TD of SEEC of doped layers at temperatures T < or approximately 100 deg C. At elevated temperatures., along with secondary electron scattering on phonons, one should take into account their scattering on vacancies

Doping dependence of charge order in electron-doped cuprate superconductors

Science.gov (United States)

Mou, Yingping; Feng, Shiping

2017-12-01

In the recent studies of the unconventional physics in cuprate superconductors, one of the central issues is the interplay between charge order and superconductivity. Here the mechanism of the charge-order formation in the electron-doped cuprate superconductors is investigated based on the t-J model. The experimentally observed momentum dependence of the electron quasiparticle scattering rate is qualitatively reproduced, where the scattering rate is highly anisotropic in momentum space, and is intriguingly related to the charge-order gap. Although the scattering strength appears to be weakest at the hot spots, the scattering in the antinodal region is stronger than that in the nodal region, which leads to the original electron Fermi surface is broken up into the Fermi pockets and their coexistence with the Fermi arcs located around the nodal region. In particular, this electron Fermi surface instability drives the charge-order correlation, with the charge-order wave vector that matches well with the wave vector connecting the hot spots, as the charge-order correlation in the hole-doped counterparts. However, in a striking contrast to the hole-doped case, the charge-order wave vector in the electron-doped side increases in magnitude with the electron doping. The theory also shows the existence of a quantitative link between the single-electron fermiology and the collective response of the electron density.

Boron, nitrogen, and nickel impurities in GeC nanoribbons: A first-principles investigation

Energy Technology Data Exchange (ETDEWEB)

Xu, Zhuo; Li, Yangping, E-mail: liyp@nwpu.edu.cn; Liu, Zhengtang

2017-07-01

Highlights: • The impurities preferentially substitutes the Ge atom at the ribbon edge. • The impurities could result in a reduction of the band gap of 7-AGeCNR. • The impurities turns the metallic behavior of 4-ZGeCNR into semiconductor. • The impurities could change the magnetic moment of 4-ZGeCNR. • The impurities could introduce magnetic moments into the non-magnetic 7-AGeCNR. - Abstract: Using first-principles calculations based on the density functional theory we investigated the structural, electronic and magnetic properties of substitutional boron, nitrogen, and nickel impurities in germanium carbide (GeC) nanoribbons. Hydrogen terminated GeC ribbons with armchair and zigzag edges are considered here. We observed that all three impurities preferentially substitutes the Ge atom at the ribbon edge. In addition, the electronic band structures of the doped systems indicate that (i) the impurities could introduce impurity bands in the band gap and resulting in a reduction of the band gap of 7-AGeCNR, (ii) the metallic behavior of 4-ZGeCNR turns into semiconductor because of the incorporation of the impurities, (iii) the impurities could change the magnetic moment of 4-ZGeCNR and even introduce magnetic moment into the non-magnetic 7-AGeCNR.

GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

KAUST Repository

Ul Haq, Bakhtiar

2014-08-01

Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.

Recombination of charge carriers on radiation-induced defects in silicon doped by transition metals impurities

CERN Document Server

Kazakevich, L A

2003-01-01

It has been studied the peculiarities of recombination of nonequilibrium charge carriers on radiation-induced defects in received according to Czochralski method p-silicon (p approx 3 - 20 Ohm centre dot cm), doped by one of the impurities of transition metals of the IV-th group of periodic table (titanium, zirconium, hafnium). Experimental results are obtained out of the analysis of temperature and injection dependence of the life time of charge carriers. The results are explained taking into consideration the influences of elastic stress fields created by the aggregates of transition metals atoms on space distribution over the crystal of oxygen and carbon background impurities as well as on the migration of movable radiation-induced defects during irradiation. (authors).

Effect of doping on the Raman lineshape and intensity of graphene

Science.gov (United States)

Casiraghi, Cinzia; Basko, Denis M.; Ferrari, Andrea C.

2010-03-01

Graphene can be doped by applying a gate voltage [1-2]. Doping strongly affects the G and 2D Raman peaks: i) the G peak upshifts for increasing doping, while its width decreases [1]; ii) the 2D upshifts for p-doping, while it downshifts for n-doping [2]. iii) the ratio between the 2D and G peaks intensity decreases for increasing doping [2]. The 2D intensity is strongly affected by the electron-electron scattering rate, which increases with doping [3]. Similar Raman peaks variations were observed for non-gated samples, as an effect of charged impurities [4]. Here we use the 2D peak intensity variation with doping to extract the electron-phonon scattering rate [3,5]. We note that in non-gated samples, where the Fermi level shift is induced by charged impurities, we can probe the 2D peak dependence much closer to the Dirac point than in gated ones [5]. We find an electron-phonon coupling scattering rate of 60 ps-1 at 2.41 eV excitation energy [3,5]. [4pt] [1] S. Pisana et al, Nature Mat. 6, 198 (2007)[0pt] [2] A. Das et al., Nature Nanotech. 3, 210 (2008)[0pt] [3] D. M. Basko et al. PRB 80, 165413 (2009)[0pt] [4] C. Casiraghi et al., APL 91, 233108 (2007)[0pt] [5] C. Casiraghi, arXiv:0908.4480

CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

Directory of Open Access Journals (Sweden)

G. R. Berdiyorov

2016-12-01

Full Text Available Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene or it substitutes the carbon atom (sFe-graphene. Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

Electron and impurity transport studies in the TCV Tokamak

Energy Technology Data Exchange (ETDEWEB)

Wagner, D.

2013-05-15

In this thesis electron and impurity transport are studied in the Tokamak à Configuration Variable (TCV) located at CRPP-EPFL in Lausanne. Understanding particle transport is primordial for future nuclear fusion power plants. Modeling of experiments in many specific plasma scenarios can help to understand the common elements of the physics at play and to interpret apparently contradictory experiments on the same machine and across different machines. The first part of this thesis deals with electron transport in TCV high confinement mode plasmas. It was observed that the electron density profile in these plasmas flatten when intense electron heating is applied, in contrast to observations on other machines where the increase of the profile peakedness was reported. It is shown with quasi-linear gyrokinetic simulations that this effect, usually interpreted as collisionality dependence, stems from the combined effect of many plasma parameters. The influence of the collisionality, electron to ion temperature ratio, the ratio of temperature gradients, and the Ware-pinch are studied with detailed parameter scans. It is shown that the complex interdependence of the various plasma parameters is greatly simplified when the simulation results are interpreted as a function of the average frequency of the main modes contributing to radial transport. In this way the model is able to explain the experimental results. It was also shown that the same basic understanding is at play in L-modes, H-modes and electron internal transport barriers. The second part of the thesis is devoted to impurity transport. A multi-purpose gas injection system is developed, commissioned and calibrated. It is shown that the system is capable of massive gas injections to provoke disruptions and delivering small puffs of gaseous impurities for perturbative transport experiments. This flexible tool is exploited in a series of impurity transport measurements with argon and neon injections. The impurities

Electron and impurity transport studies in the TCV Tokamak

International Nuclear Information System (INIS)

Wagner, D.

2013-05-01

In this thesis electron and impurity transport are studied in the Tokamak à Configuration Variable (TCV) located at CRPP-EPFL in Lausanne. Understanding particle transport is primordial for future nuclear fusion power plants. Modeling of experiments in many specific plasma scenarios can help to understand the common elements of the physics at play and to interpret apparently contradictory experiments on the same machine and across different machines. The first part of this thesis deals with electron transport in TCV high confinement mode plasmas. It was observed that the electron density profile in these plasmas flatten when intense electron heating is applied, in contrast to observations on other machines where the increase of the profile peakedness was reported. It is shown with quasi-linear gyrokinetic simulations that this effect, usually interpreted as collisionality dependence, stems from the combined effect of many plasma parameters. The influence of the collisionality, electron to ion temperature ratio, the ratio of temperature gradients, and the Ware-pinch are studied with detailed parameter scans. It is shown that the complex interdependence of the various plasma parameters is greatly simplified when the simulation results are interpreted as a function of the average frequency of the main modes contributing to radial transport. In this way the model is able to explain the experimental results. It was also shown that the same basic understanding is at play in L-modes, H-modes and electron internal transport barriers. The second part of the thesis is devoted to impurity transport. A multi-purpose gas injection system is developed, commissioned and calibrated. It is shown that the system is capable of massive gas injections to provoke disruptions and delivering small puffs of gaseous impurities for perturbative transport experiments. This flexible tool is exploited in a series of impurity transport measurements with argon and neon injections. The impurities

Effect of impurities on the two-dimensional electron gas polarizability

International Nuclear Information System (INIS)

Nkoma, J.S.

1980-06-01

The polarizability for a two-dimensional electron gas is calculated in the presence of impurities by a Green function formalism. This leads to a system with finite mean free path due to electrons scattering off impurities. The calculated polarizability is found to be strongly dependent on the mean free path. The main feature is the suppression of the sharp corner at wave vector 2ksub(F) for finite mean free paths, and the pure metal result is recovered for the infinite mean free path. A possible application of the results to the transport properties of semiconductor inversion layers is discussed. (author)

Doping Li-rich cathode material Li2MnO3 : Interplay between lattice site preference, electronic structure, and delithiation mechanism

Science.gov (United States)

Hoang, Khang

2017-12-01

We report a detailed first-principles study of doping in Li2MnO3 , in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most favorable when incorporated into Li2MnO3 at the Mn site, whereas Mg is most favorable when doped at the Li sites. Nickel, on the other hand, can be incorporated at the Li site and/or the Mn site, and the distribution of Ni over the lattice sites can be tuned by tuning the material preparation conditions. There is a strong interplay among the lattice site preference and charge and spin states of the dopant, the electronic structure of the doped material, and the delithiation mechanism. The calculated electronic structure and voltage profile indicate that in Ni-, Mo-, or Ru-doped Li2MnO3 , oxidation occurs on the electrochemically active transition-metal ion(s) before it does on oxygen during the delithiation process. The role of the dopants is to provide charge compensation and bulk electronic conduction mechanisms in the initial stages of delithiation, hence enabling the oxidation of the lattice oxygen in the later stages. This work thus illustrates how the oxygen-oxidation mechanism can be used in combination with the conventional mechanism involving transition-metal cations in design of high-capacity battery cathode materials.

XAS study of the local environment of impurities in doped TiO{sub 2} thin films

Energy Technology Data Exchange (ETDEWEB)

Rodriguez Torres, C.E. [Departamento de Fisica e IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina)]. E-mail: torres@fisica.unlp.edu.ar; Cabrera, A.F. [Departamento de Fisica e IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Errico, L.A. [Departamento de Fisica e IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Duhalde, S. [Lab. de Ablacion Laser, FI-UBA (Argentina); Renteria, M. [Departamento de Fisica e IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina); Golmar, F. [Lab. de Ablacion Laser, FI-UBA (Argentina); Sanchez, F.H. [Departamento de Fisica e IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata (Argentina)

2007-09-01

In this work, we present an X-ray absorption spectroscopy (XAS) characterization of the local environment of the impurity in room temperature ferromagnetic (RTF) anatase TiO{sub 2} thin films doped with Co, Ni, Cu, or Zn, deposited on LaAlO{sub 3} substrate by pulsed laser deposition (PLD). It was found that there is a considerable amount of impurity atoms substituting Ti in TiO{sub 2} anatase, although the presence of metal transition monoxide clusters can not be discarded. From our results, we infer that the observed RT ferromagnetism of the samples could be assigned to the metal transition atoms replacing Ti in TiO{sub 2} anatase.

Effect of killer impurities on laser-excited barium-doped ZnS phosphors at liquid nitrogen temperature

Science.gov (United States)

Kumar, Sunil; Verma, N. K.; Bhatti, H. S.

Zinc sulphide phosphors doped with Ba, as well as killer impurities of Fe, Co and Ni, having variable concentrations, were synthesized; and using an ultraviolet laser as the excitation source, decay-curve analyses were done. Various strong emissions in these phosphors were detected and the corresponding excited-state life times were measured at liquid nitrogen temperature. Studies were carried out to see the effect of killer impurities on the phosphorescence excited-state life times. Excited-state life times were found to decrease appreciably (microsecond to nanosecond) with the addition of quenchers. These studies are quite useful and find applications in areas such as optical memories, sensors, luminescent screens, laser-beam detection and alignment, color displays, printing, etc.

Effect of impurities and processing on silicon solar cells. Volume 1: Characterization methods for impurities in silicon and impurity effects data base

Science.gov (United States)

Hopkins, R. H.; Davis, J. R.; Rohatgi, A.; Campbell, R. B.; Blais, P. D.; Rai-Choudhury, P.; Stapleton, R. E.; Mollenkopf, H. C.; Mccormick, J. R.

1980-01-01

Two major topics are treated: methods to measure and evaluate impurity effects in silicon and comprehensive tabulations of data derived during the study. Discussions of deep level spectroscopy, detailed dark I-V measurements, recombination lifetime determination, scanned laser photo-response, conventional solar cell I-V techniques, and descriptions of silicon chemical analysis are presented and discussed. The tabulated data include lists of impurity segregation coefficients, ingot impurity analyses and estimated concentrations, typical deep level impurity spectra, photoconductive and open circuit decay lifetimes for individual metal-doped ingots, and a complete tabulation of the cell I-V characteristics of nearly 200 ingots.

Phase transitions and doping in semiconductor nanocrystals

Science.gov (United States)

Sahu, Ayaskanta

Colloidal semiconductor nanocrystals are a promising technological material because their size-dependent optical and electronic properties can be exploited for a diverse range of applications such as light-emitting diodes, bio-labels, transistors, and solar cells. For many of these applications, electrical current needs to be transported through the devices. However, while their solution processability makes these colloidal nanocrystals attractive candidates for device applications, the bulky surfactants that render these nanocrystals dispersible in common solvents block electrical current. Thus, in order to realize the full potential of colloidal semiconductor nanocrystals in the next-generation of solid-state devices, methods must be devised to make conductive films from these nanocrystals. One way to achieve this would be to add minute amounts of foreign impurity atoms (dopants) to increase their conductivity. Electronic doping in nanocrystals is still very much in its infancy with limited understanding of the underlying mechanisms that govern the doping process. This thesis introduces an innovative synthesis of doped nanocrystals and aims at expanding the fundamental understanding of charge transport in these doped nanocrystal films. The list of semiconductor nanocrystals that can be doped is large, and if one combines that with available dopants, an even larger set of materials with interesting properties and applications can be generated. In addition to doping, another promising route to increase conductivity in nanocrystal films is to use nanocrystals with high ionic conductivities. This thesis also examines this possibility by studying new phases of mixed ionic and electronic conductors at the nanoscale. Such a versatile approach may open new pathways for interesting fundamental research, and also lay the foundation for the creation of novel materials with important applications. In addition to their size-dependence, the intentional incorporation of

Habit modification of potassium acid phthalate (KAP) single crystals by impurities

Science.gov (United States)

Murugakoothan, P.; Mohan Kumar, R.; Ushasree, P. M.; Jayavel, R.; Dhanasekaran, R.; Ramasamy, P.

1999-12-01

Nonlinear optical materials potassium dihydrogen phosphate (KDP), urea and L-arginine phosphate (LAP)-doped KAP crystals were grown by the slow cooling method. The LAP-doped crystals show pronounced habit modification compared to KDP and urea doping. The effect of these impurities on growth kinetics, surface morphology, habit modification, structure, optical and mechanical properties have been studied. Among the three impurities, urea doping yields high mechanical stability and optical transmission and for KDP and LAP doping there is a decrease in optical transmission.

Effect of light Si doping on the properties of GaN

International Nuclear Information System (INIS)

Shang, Lin; Zhai, Guangmei; Jia, Zhigang; Mei, Fuhong; Lu, Taiping; Liu, Xuguang; Xu, Bingshe

2016-01-01

An obvious increase in electron mobility and yellow luminescence (YL) band intensity was found in light Si doping GaN. For a series of GaN samples with different doping concentration, the dislocation density is almost the same. It is inferred that the abrupt increase in mobility and YL intensity does not originate from the change of dislocation density. The mobility behavior is attributed to the screening of scattering by dislocation and increase of ionized impurity scattering with the increase of Si doping concentration. At lower doping level, the screening of dislocation scattering is dominant, which results in the increase in carrier mobility. At higher doping level, the increase in ionized impurity scattering leads to the decrease in carrier mobility. Higher mobility causes longer diffusion length of nonequilibrium carrier. More dislocations will participate in the recombination process which induces stronger YL intensity in light Si doping GaN.

Excitation kinetics of impurity doped quantum dot driven by Gaussian white noise: Interplay with external field

International Nuclear Information System (INIS)

Pal, Suvajit; Sinha, Sudarson Sekhar; Ganguly, Jayanta; Ghosh, Manas

2013-01-01

Highlights: • The excitation kinetics of impurity doped quantum dot has been investigated. • The dot is subject to Gaussian white noise. • External oscillatory field is also applied. • Noise strength and field intensity fabricate the kinetics. • Role of dopant location has also been analyzed. - Abstract: We investigate the excitation kinetics of a repulsive impurity doped quantum dot initiated by simultaneous application of Gaussian white noise and external sinusoidal field. We have considered both additive and multiplicative noise (in Stratonovich sense). The combined influences of noise strength (ζ) and the field intensity (∊) have been capsuled by invoking their ratio (η). The said ratio and the dopant location have been found to fabricate the kinetics in a delicate way. Moreover, the influences of additive and multiplicative nature of the noise on the excitation kinetics have been observed to be widely different. The investigation reveals emergence of maximization/minimization and saturation in the excitation kinetics as a result of complex interplay between η and the dopant coordinate (r 0 ). The present investigation is believed to provide some useful insights in the functioning of mesoscopic devices where noise plays some significant role

Effect of annealing and impurity concentration on the TL characteristics of nanocrystalline Mn-doped CaF2

International Nuclear Information System (INIS)

Sahare, P.D.; Singh, Manveer; Kumar, Pratik

2015-01-01

Nanocrystalline samples of Mn-doped CaF 2 were synthesized by chemical coprecipitation method. The impurity concentration was varied in the range of 0.5–4.0 mol%. The structure of the synthesized material was confirmed using powder XRD analysis. TEM images of the nanoparticles show their size occurring mostly in the range of 35–40 nm, with clusters of some impurity phases formed on annealing of the material at higher temperatures. Detailed studies on TL showed that the structures of glow curves depend on Mn concentrations and annealing temperatures. Optimization of the concentration and annealing temperature showed that the sample (doped with 3.0 mol% and annealed at 673 K) has almost a single dosimetric glow peak appearing at around 492 K. EPR and PL spectra were further studied to understand the reasons for changes in the glow curve structures. All detailed studies on TL, PL and EPR showed that the changes in glow curve structures are caused not only by the stress connected with the difference in ionic radii of host Ca 2+ and the guest impurity Mn 3+ /Mn 2+ , but are also governed by other reasons, like diffusion of atmospheric oxygen and formation of impurity aggregates, such as, MnO 2 , Mn 3 O 4 , etc. This is true not only for nanocrystalline CaF 2 :Mn but could also be so for the bulk CaF 2 :Mn (TLD-400) and would thus help in understanding complex glow curve structure, high fading and the loss of reusability on annealing beyond 673 K. - Highlights: • Nanocrystalline material CaF 2 :Mn is prepared by simple coprecipitation method. • The material is studied by XRD, TEM, ESR, TL and PL techniques. • High impurity concentrations give rise to clusters causing material instability. • Changes in ESR and PL and glow curve structures are studied and explained. • Better characteristics than the bulk make the nanophosphor useful for dosimetry

Impurity Induced Phase Competition and Supersolidity

Science.gov (United States)

Karmakar, Madhuparna; Ganesh, R.

2017-12-01

Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced charge order in the attractive Hubbard model, a prototypical model for competition between superconductivity and charge density wave order. We show that a single impurity induces a charge-ordered texture over a length scale set by the energy cost of the competing phase. Our results are consistent with a strong-coupling field theory proposed earlier in which superconducting and charge order parameters form components of an SO(3) vector field. To discuss the effects of multiple impurities, we focus on two cases: correlated and random distributions. In the correlated case, the CDW puddles around each impurity overlap coherently leading to a "supersolid" phase with coexisting pairing and charge order. In contrast, a random distribution of impurities does not lead to coherent CDW formation. We argue that the energy lowering from coherent ordering can have a feedback effect, driving correlations between impurities. This can be understood as arising from an RKKY-like interaction, mediated by impurity textures. We discuss implications for charge order in the cuprates and doped CDW materials such as NbSe2.

Impurity-defect complexes in hydrogenated amorphous silicon

International Nuclear Information System (INIS)

Yang, L.H.; Fong, C.Y.; Nichols, C.S.

1991-01-01

The two most outstanding features observed for dopants in hydrogenated amorphous silicon (a-Si:H)-a shift in the Fermi level accompanied by an increase in the defect density and an absence of degenerate doping have previously been postulated to stem from the formation of substitutional dopant-dangling bond complexes. Using first-principles self-consistent pseudopotential calculations in conjunction with a supercell model for the amorphous network and the ability of network relaxation from the first-principles results. The authors have studied the electronic and structural properties of substitutional fourfold-coordinated phosphorus and boron at the second neighbor position to a dangling bond defect. This paper demonstrates that such impurity-defect complexes can account for the general features observed experimentally in doped a-Si:H

FLAPW Study of the EFG Tensor at Cd Impurities in In2O3

International Nuclear Information System (INIS)

Errico, L. A.; Renteria, M.; Fabricius, G.; Darriba, G. N.

2004-01-01

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both nonequivalent cationic sites in the semiconductor In 2 O 3 . Calculations were performed with the FLAPW method that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at Cd impurities in In 2 O 3 cannot be described by the point-charge model and antishielding factors.

Breatherlike impurity modes in discrete nonlinear lattices

DEFF Research Database (Denmark)

Hennig, D.; Rasmussen, Kim; Tsironis, G. P.

1995-01-01

We investigate the properties of a disordered generalized discrete nonlinear Schrodinger equation, containing both diagonal and nondiagonal nonlinear terms. The equation models a Linear host lattice doped with nonlinear impurities. We find different types of impurity states that form itinerant...

Competing pseudogap and impurity effects on the normal-state specific heat properties of cuprate superconductors

Science.gov (United States)

Dzhumanov, S.; Karimboev, E. X.

2014-07-01

In this paper, we show that the pseudogap in the excitation spectra of high-Tc cuprates together with the impurity phase and charge inhomogeneity plays key roles in determining the essential features of their anomalous specific heat properties observed above Tc. We consider the doped cuprate superconductor as a multi-carrier model system (which consists of intrinsic and extrinsic polarons and pre-formed bosonic Cooper pairs) and study the competing pseudogap and impurity effects on the normal-state electronic specific heat of high-Tc cuprates taking into account charge inhomogeneities. We argue that unconventional electron-phonon interactions are responsible for the precursor Cooper pairing in the polaronic band below a mean-field temperature T∗ and the existence of a pseudogap above Tc in the cuprates. The electronic specific heat Ce(T) of doped cuprates below T∗ is calculated taking into account three contributions coming from the excited components of Cooper pairs, the ideal Bose-gas of incoherent Cooper pairs and the unpaired carriers in the impurity band. Above T∗, two contributions to Ce(T) coming from the unpaired intrinsic and extrinsic polarons are calculated within the two-component degenerate Fermi-gas model. By comparing our results with the experimental Ce(T) data obtained for La- and Y-based cuprates, we find that the observed behaviors of Ce(T) (below and above T∗) are similar to the calculated results for Ce(T) and the BCS-type jumps of Ce(T) at T∗ may be depressed by the impurity effects and may become more or less pronounced BCS-type anomalies in Ce(T) .

Doping effect in Si nanocrystals

Science.gov (United States)

Li, Dongke; Xu, Jun; Zhang, Pei; Jiang, Yicheng; Chen, Kunji

2018-06-01

Intentional doping in semiconductors is a fundamental issue since it can control the conduction type and ability as well as modify the optical and electronic properties. To realize effective doping is the basis for developing semiconductor devices. However, by reducing the size of a semiconductor, like Si, to the nanometer scale, the doping effects become complicated due to the coupling between the quantum confinement effect and the surfaces and/or interfaces effect. In particular, by introducing phosphorus or boron impurities as dopants into material containing Si nanocrystals with a dot size of less than 10 nm, it exhibits different behaviors and influences on the physical properties from its bulk counterpart. Understanding the doping effects in Si nanocrystals is currently a challenge in order to further improve the performance of the next generation of nano-electronic and photonic devices. In this review, we present an overview of the latest theoretical studies and experimental results on dopant distributions and their effects on the electronic and optical properties of Si nanocrystals. In particular, the advanced characterization techniques on dopant distribution, the carrier transport process as well as the linear and nonlinear optical properties of doped Si nanocrystals, are systematically summarized.

Hydrogen impurity in SrTiO3: structure, electronic properties and migration

International Nuclear Information System (INIS)

Villamagua, Luis; Barreto, Rafael; Procel, Luis Miguel; Stashans, Arvids

2007-01-01

The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO 3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated

Theoretical study of impurity effects in iron-based superconductors

Science.gov (United States)

Navarro Gastiasoro, Maria; Hirschfeld, Peter; Andersen, Brian

2013-03-01

Several open questions remain unanswered for the iron-based superconductors (FeSC), including the importance of electronic correlations and the symmetry of the superconducting order parameter. Motivated by recent STM experiments which show a fascinating variety of resonant defect states in FeSC, we adopt a realistic five-band model including electronic Coulomb correlations to study local effects of disorder in the FeSC. In order to minimize the number of free parameters, we use the pairing interactions obtained from spin-fluctuation exchange to determine the homogeneous superconducting state. The ability of local impurity potentials to induce resonant states depends on their scattering strength Vimp; in addition, for appropriate Vimp, such states are associated with local orbital- and magnetic order. We investigate the density of states near such impurities and show how tunneling experiments may be used to probe local induced order. In the SDW phase, we show how C2 symmetry-breaking dimers are naturally formed around impurities which also form cigar-like (pi,pi) structures embedded in the (pi,0) magnetic bulk phase. Such electronic dimers have been shown to be candidates for explaining the so-called nematogens observed previously by QPI in Co-doped CaFe2As2.

Enhanced electron/fuel-ion equilibration through impurity ions: Studies applicable to NIF and Omega

Science.gov (United States)

Petrasso, R. D.; Sio, H.; Kabadi, N.; Lahmann, B.; Simpson, R.; Parker, C.; Frenje, J.; Gatu Johnson, M.; Li, C. K.; Seguin, F. H.; Rinderknecht, H.; Casey, D.; Grabowski, P.; Graziani, F.; Taitano, W.; Le, A.; Chacon, L.; Hoffman, N.; Kagan, G.; Simakov, A.; Zylstra, A.; Rosenberg, M.; Betti, R.; Srinivasan, B.; Mancini, R.

2017-10-01

In shock-driven exploding-pushers, a platform used extensively to study multi-species and kinetic effects, electrons and fuel ions are far out of equilibrium, as reflected by very different temperatures. However, impurity ions, even in small quantities, can couple effectively to the electrons, because of a Z2 dependence, and in turn, impurity ions can then strongly couple to the fuel ions. Through this mechanism, electrons and fuel-ions can equilibrate much faster than they otherwise would. This is a quantitative issue, depending upon the amount and Z of the impurity. For NIF and Omega, we consider the role of this process. Coupled non-linear equations, reflecting the temperatures of the three species, are solved for a range of conditions. Consideration is also given to ablatively driven implosions, since impurities can similarly affect the equilibration. This work was supported in part by DOE/NNSA DE-NA0002949 and DE-NA0002726.

Electronic and optical properties of antiferromagnetic iron doped NiO - A first principles study

Science.gov (United States)

Petersen, John E.; Twagirayezu, Fidele; Scolfaro, Luisa M.; Borges, Pablo D.; Geerts, Wilhelmus J.

2017-05-01

Antiferromagnetic NiO is a candidate for next generation high-speed and scaled RRAM devices. Here, electronic and optical properties of antiferromagnetic NiO: Fe 25% in the rock salt structure are studied and compared to intrinsic NiO. From density of states and complex dielectric function analysis, the first optical transition is found to be at lower frequency than intrinsic NiO due to an Fe impurity level being the valence band maximum. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for Fe-doped NiO are compared to those of intrinsic NiO, and notable differences are analyzed. The electronic component of the static dielectric constant of NiO: Fe 25% is calculated to be about 2% less than that of intrinsic NiO.

Magnetic impurity in a system of interacting electrons

International Nuclear Information System (INIS)

Huynh Thanh Duc; Nguyen Toan Thang

1999-04-01

The Kondo effect of the Anderson impurity in a correlated conduction electron system is studied within the slave boson mean-field theory. The interacting conduction electrons are described by a Hubbard model with an interaction of strength U. It is shown that the Kondo temperature T K decreases with an increase of U. In the intermediate regime at half-filling the exponential scale of the Kondo temperature T K is lost already at the saddle-point level of slave boson formulation. (author)

Electronic and physico-chemical properties of nanometric boron delta-doped diamond structures

International Nuclear Information System (INIS)

Chicot, G.; Fiori, A.; Tran Thi, T. N.; Bousquet, J.; Delahaye, J.; Grenet, T.; Eon, D.; Omnès, F.; Bustarret, E.; Volpe, P. N.; Tranchant, N.; Mer-Calfati, C.; Arnault, J. C.; Gerbedoen, J. C.; Soltani, A.; De Jaeger, J. C.; Alegre, M. P.; Piñero, J. C.; Araújo, D.; Jomard, F.

2014-01-01

Heavily boron doped diamond epilayers with thicknesses ranging from 40 to less than 2 nm and buried between nominally undoped thicker layers have been grown in two different reactors. Two types of [100]-oriented single crystal diamond substrates were used after being characterized by X-ray white beam topography. The chemical composition and thickness of these so-called delta-doped structures have been studied by secondary ion mass spectrometry, transmission electron microscopy, and spectroscopic ellipsometry. Temperature-dependent Hall effect and four probe resistivity measurements have been performed on mesa-patterned Hall bars. The temperature dependence of the hole sheet carrier density and mobility has been investigated over a broad temperature range (6 K  2 /Vs, independently of the layer thickness and the substrate type. Comparison with previously published data and theoretical calculations showed that scattering by ionized impurities explained only partially this low common value. None of the delta-layers showed any sign of confinement-induced mobility enhancement, even for thicknesses lower than 2 nm

Electronic structure of O-doped SiGe calculated by DFT + U method

Science.gov (United States)

Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

2016-12-01

To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

Science.gov (United States)

Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin

2017-12-01

We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.

Effect of B, N, Ge, Sn, K doping on electronic-transport properties of (5, 0) zigzag carbon nanotube

Science.gov (United States)

Kamalian, Monir; Seyed Jalili, Yousef; Abbasi, Afshin

2018-04-01

In this paper the effect of impurity on the electronic properties and quantum conductance of zigzag (5, 0) carbon nanotube have been studied by using the Density Functional Theory (DFT) combined with Non-Equilibrium Green’s Function (NEGF) formalism with TranSIESTA software. The effect of Boron (B), Nitrogen (N), Germanium (Ge), Tin (Sn) and Potassium (K) impurities on the CNT conduction behavior and physical characteristics, like density of states (DOS), band structure, transmission coefficients and quantum conductance was considered and discussed simultaneously. The current‑voltage (I‑V) curves of all the proposed models were studied for comparative study under low-bias conditions. The distinct changes in conductance reported as the positions, number and type of dopants was varied in central region of the CNT between two electrodes at different bias voltages. This suggested conductance enhancement mechanism for the charge transport in the doped CNT at different positions is important for the design of CNT based nanoelectronic devices. The results show that Germanium, Tin and Potassium dopant atoms has increased the conductance of the model manifold than other doping atoms furthermore 10 Boron and 10 Nitrogen dopant atoms showed the amazing property of Negative Differential Resistance (NDR).

Projection-reduction method applied to deriving non-linear optical conductivity for an electron-impurity system

Directory of Open Access Journals (Sweden)

Nam Lyong Kang

2013-07-01

Full Text Available The projection-reduction method introduced by the present authors is known to give a validated theory for optical transitions in the systems of electrons interacting with phonons. In this work, using this method, we derive the linear and first order nonlinear optical conductivites for an electron-impurity system and examine whether the expressions faithfully satisfy the quantum mechanical philosophy, in the same way as for the electron-phonon systems. The result shows that the Fermi distribution function for electrons, energy denominators, and electron-impurity coupling factors are contained properly in organized manners along with absorption of photons for each electron transition process in the final expressions. Furthermore, the result is shown to be represented properly by schematic diagrams, as in the formulation of electron-phonon interaction. Therefore, in conclusion, we claim that this method can be applied in modeling optical transitions of electrons interacting with both impurities and phonons.

Doping characteristics of Si-doped n-GaN Epilayers grown by low-pressure metal-organic chemical-vapor deposition

CERN Document Server

Noh, S K; Park, S E; Lee, I H; Choi, I H; Son, S J; Lim, K Y; Lee, H J

1998-01-01

We studied doping behaviors through analysis of the electronic properties of a series of undoped and Si-doped GaN epilayers grown on (0001) sapphire substrates by the low-pressure metal-organic chemical-vapor deposition (LP-MOCVD) technique. The doping efficiency was in the range of 0.4 - 0.8, and an empirical relation expressed as eta = 0.45 log[Si] - 8.1 was obtained. The temperature dependence of carrier concentration showed that the donor activation energy monotonically decreased from 17.6 meV to almost zero as the doping level increased. We suggest that the reduction in the activation energy is related not to autodoped defect centers but to doped Si donors and that the behavior originates from the formation of an impurity band. On the basis of an abrupt change in the compensation ratio from 0.9 to 0.5 by Si-doping, an exceptional difference in the Hall mobility between the undoped and the Si-doped films is explained by a mixed conduction mechanism of electrons and holes.

Theoretical investigation of electronic, magnetic and optical properties of ZnSe doped TM and co-doped with MnTM (TM: Fe, Cr, Co): AB-initio study

Energy Technology Data Exchange (ETDEWEB)

Behloul, M. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Salmani, E., E-mail: elmehdisalmani@gmail.com [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Ez-Zahraouy, H. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); The Institute for Nanomaterials and Nanotechnology, MAScIR (Moroccan Fondation for Advanced Science, Innovation and Research), Rabat (Morocco)

2016-12-01

Based upon the first principal spin density functional calculation, the electronic, magnetic and optical properties of ZnTMSe and ZnMnTMSe where TM=Fe, Cr, Co are studied using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density (LDA)and the self-interaction-corrected(SIC) approximation. The purpose of this study is to determine the effect of different type of dopant and concentration on ferromagnetic and half metallic behavior of ZnSe. Therefore the magnetic disorder local moment (DLM) and the ferromagnetic state are investigated for different concentrations of Mn, Fe, Cr and Co; also the advantages of co-doped ZnSe with TM elements, behavior at room temperature are discussed. The electronic structure and optical properties are studied employing the local density (LDA) and the self-interaction-corrected (SIC) approximation. Moreover, the X-ray spectra modeling are in good agreement with the electronic and magnetic properties results. - Highlights: • The magnetic properties of ZnSe codoped with MnY(Y: Fe, Cr, Co) has been investigated. • The half-metallic appears in ZnSe codoped with impurities at low concentration. • The advantages of codoped ZnSe with impurities at room temperature are discussed.

Combined influence of hydrostatic pressure and temperature on interband emission energy of impurity doped quantum dots in presence of noise

Energy Technology Data Exchange (ETDEWEB)

Bera, Aindrila; Ghosh, Manas, E-mail: pcmg77@rediffmail.com

2016-11-01

We explore the profiles of interband emission energy (IEE) of impurity doped quantum dots (QDs) under the simultaneous influence of hydrostatic pressure (HP) and temperature (T) and in presence and absence of Gaussian white noise. Noise has been incorporated to the system additively and multiplicatively. In this regard, modulation of IEE by the variation of several other relevant quantities such as electric field, magnetic field, confinement potential, dopant location, dopant potential and aluminium concentration has also been investigated. Gradual alteration of HP and T affects IEE discernibly. Inclusion of noise has been found to enhance or deplete the IEE depending upon its mode of application. Moreover, under given conditions of temperature and pressure, the difference between the impurity-free ground state energy and the binding energy appears to be crucial in determining whether or not the profiles of IEE would resemble that of binding energy. The findings reveal fascinating role played by noise in tailoring the IEE of doped QD system under conspicuous presence of hydrostatic pressure and temperature. - Highlights: • Interband emission energy (IEE) of doped quantum dot is studied. • Hydrostatic pressure (HP) and temperature (T) affect IEE. • The dot is subjected to Gaussian white noise. • Noise amplifies and suppresses IEE depending on particular condition.

FLAPW Study of the EFG Tensor at Cd Impurities in In{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Errico, L. A., E-mail: errico@fisica.unlp.edu.ar; Renteria, M.; Fabricius, G.; Darriba, G. N. [Universidad Nacional de La Plata, Departamento de Fisica, Facultad de Ciencias Exactas (Argentina)

2004-11-15

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both nonequivalent cationic sites in the semiconductor In{sub 2}O{sub 3}. Calculations were performed with the FLAPW method that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at Cd impurities in In{sub 2}O{sub 3} cannot be described by the point-charge model and antishielding factors.

Defect-impurity interactions in irradiated germanium

International Nuclear Information System (INIS)

Cleland, J.W.; James, F.J.; Westbrook, R.D.

1975-07-01

Results of experiments are used to formulate a better model for the structures of lattice defects and defect-impurity complexes in irradiated n-type Ge. Single crystals were grown by the Czochralski process from P, As, or Sb-doped melts, and less than or equal to 10 15 to greater than or equal to 10 17 oxygen cm -3 was added to the furnace chamber after approximately 1 / 3 of the crystal had been solidified. Hall coefficient and resistivity measurements (at 77 0 K) were used to determine the initial donor concentration due to the dopant and clustered oxygen, and infrared absorption measurements (at 11.7 μ) were used to determine the dissociated oxygen concentration. Certain impurity and defect-impurity interactions were then investigated that occurred as a consequence of selected annealing, quenching, Li diffusion, and irradiation experiments at approximately 300 0 K with 60 Co photons, 1.5 to 2.0 MeV electrons, or thermal energy neutrons. Particular attention was given to determining the electrical role of the irradiation produced interstitial and vacancy, and to look for any evidence from electrical and optical measurements of vacancy--oxygen, lithium--oxygen, and lithium--vacancy interactions. (U.S.)

Insight into doping efficiency of organic semiconductors from the analysis of the density of states in n-doped C60 and ZnPc

Science.gov (United States)

Gaul, Christopher; Hutsch, Sebastian; Schwarze, Martin; Schellhammer, Karl Sebastian; Bussolotti, Fabio; Kera, Satoshi; Cuniberti, Gianaurelio; Leo, Karl; Ortmann, Frank

2018-05-01

Doping plays a crucial role in semiconductor physics, with n-doping being controlled by the ionization energy of the impurity relative to the conduction band edge. In organic semiconductors, efficient doping is dominated by various effects that are currently not well understood. Here, we simulate and experimentally measure, with direct and inverse photoemission spectroscopy, the density of states and the Fermi level position of the prototypical materials C60 and zinc phthalocyanine n-doped with highly efficient benzimidazoline radicals (2-Cyc-DMBI). We study the role of doping-induced gap states, and, in particular, of the difference Δ1 between the electron affinity of the undoped material and the ionization potential of its doped counterpart. We show that this parameter is critical for the generation of free carriers and influences the conductivity of the doped films. Tuning of Δ1 may provide alternative strategies to optimize the electronic properties of organic semiconductors.

Variational method for magnetic impurities in metals: impurity pairs

Energy Technology Data Exchange (ETDEWEB)

Oles, A M [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany, F.R.); Chao, K A [Linkoeping Univ. (Sweden). Dept. of Physics and Measurement Technology

1980-01-01

Applying a variational method to the generalized Wolff model, we have investigated the effect of impurity-impurity interaction on the formation of local moments in the ground state. The direct coupling between the impurities is found to be more important than the interaction between the impurities and the host conduction electrons, as far as the formation of local moments is concerned. Under certain conditions we also observe different valences on different impurities.

LO-phonon and plasmon coupling in neutron-transmutation-doped GaAs

International Nuclear Information System (INIS)

Kuriyama, K.; Sakai, K.; Okada, M.

1996-01-01

Coupling between the longitudinal-optic (LO) phonon mode and the longitudinal plasma mode in neutron-transmutation-doped (NTD) semi-insulating GaAs was studied using Raman-scattering spectroscopy and a Fourier-transform infrared spectrometer. When the electron concentration due to the activation of NTD impurities (Ge Ga and Se As ) approaches ∼8x10 16 cm -3 , the LO-phonon endash plasmon coupling is observed. This behavior is consistent with the free-electron absorption due to the activation of NTD impurities in samples annealed above 600 degree C. copyright 1996 The American Physical Society

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.

Analysis of optical band-gap shift in impurity doped ZnO thin films by using nonparabolic conduction band parameters

International Nuclear Information System (INIS)

Kim, Won Mok; Kim, Jin Soo; Jeong, Jeung-hyun; Park, Jong-Keuk; Baik, Young-Jun; Seong, Tae-Yeon

2013-01-01

Polycrystalline ZnO thin films both undoped and doped with various types of impurities, which covered the wide carrier concentration range of 10 16 –10 21 cm −3 , were prepared by magnetron sputtering, and their optical-band gaps were investigated. The experimentally measured optical band-gap shifts were analyzed by taking into account the carrier density dependent effective mass determined by the first-order nonparabolicity approximation. It was shown that the measured shifts in optical band-gaps in ZnO films doped with cationic dopants, which mainly perturb the conduction band, could be well represented by theoretical estimation in which the band-gap widening due to the band-filling effect and the band-gap renormalization due to the many-body effect derived for a weakly interacting electron-gas model were combined and the carrier density dependent effective mass was incorporated. - Highlights: ► Optical band-gaps of polycrystalline ZnO thin films were analyzed. ► Experimental carrier concentration range covered from 10 16 to 10 21 cm −3 . ► Nonparabolic conduction band parameters were used in theoretical analysis. ► The band-filling and the band-gap renormalization effects were considered. ► The measured optical band-gap shifts corresponded well with the calculated ones

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: the example of Y2O3:Bi(3+).

Science.gov (United States)

Réal, Florent; Ordejón, Belén; Vallet, Valérie; Flament, Jean-Pierre; Schamps, Joël

2009-11-21

New ab initio embedded-cluster calculations devoted to simulating the electronic spectroscopy of Bi(3+) impurities in Y(2)O(3) sesquioxide for substitutions in either S(6) or C(2) cationic sites have been carried out taking special care of the quality of the environment. A considerable quantitative improvement with respect to previous studies [F. Real et al. J. Chem. Phys. 125, 174709 (2006); F. Real et al. J. Chem. Phys. 127, 104705 (2007)] is brought by using environments of the impurities obtained via supercell techniques that allow the whole (pseudo) crystal to relax (WCR geometries) instead of environments obtained from local relaxation of the first coordination shell only (FSR geometries) within the embedded cluster approach, as was done previously. In particular the uniform 0.4 eV discrepancy of absorption energies found previously with FSR environments disappears completely when the new WCR environments of the impurities are employed. Moreover emission energies and hence Stokes shifts are in much better agreement with experiment. These decisive improvements are mainly due to a lowering of the local point-group symmetry (S(6)-->C(3) and C(2)-->C(1)) when relaxing the geometry of the emitting (lowest) triplet state. This symmetry lowering was not observed in FSR embedded cluster relaxations because the crystal field of the embedding frozen at the genuine pure crystal positions seems to be a more important driving force than the interactions within the cluster, thus constraining the overall symmetry of the system. Variations of the doping rate are found to have negligible influence on the spectra. In conclusion, the use of WCR environments may be crucial to render the structural distortions occurring in a doped crystal and it may help to significantly improve the embedded-cluster methodology to reach the quantitative accuracy necessary to interpret and predict luminescence properties of doped materials of this type.

Electron density of states in a one-dimensional distorted system with impurities: Coherent potential approximation

International Nuclear Information System (INIS)

Bulka, B.R.

1982-04-01

A tight-binding one-dimensional distorted system with impurities is considered and the electron density of states is calculated in the coherent potential approximation. It is shown that two types of impurities, an impurity built in a chain and a domain wall (a soliton), play the essential role and a drastic reduction of the energy gap is observed for a few per cent of impurities. The experimental situation in polyacetylene is also discussed. (author)

Modification of the electronic transport in Au by prototypical impurities and interlayers

KAUST Repository

Fadlallah, Majida M.

2010-02-01

Electronic transport calculations for metallic interfaces based on density functional theory and a scattering theory on the Landauer-Büttiker level are presented. We study the modifications of the transport through Au due to prototypical impurities and interlayers. Our results show that the influence of S and Si impurities is well described in terms of simple vacancies. Metallic impurities and interlayers, on the other hand, have even more drastic effects, in particular when the Au s-d hybrid states at the Fermi energy are perturbed. The effects of a possible interface alloy formation are discussed in detail. © 2010 EPLA.

Modification of the electronic transport in Au by prototypical impurities and interlayers

KAUST Repository

Fadlallah, Majida M.; Schuster, Cosima B.; Eckern, Ulrich; Schwingenschlö gl, Udo

2010-01-01

Electronic transport calculations for metallic interfaces based on density functional theory and a scattering theory on the Landauer-Büttiker level are presented. We study the modifications of the transport through Au due to prototypical impurities and interlayers. Our results show that the influence of S and Si impurities is well described in terms of simple vacancies. Metallic impurities and interlayers, on the other hand, have even more drastic effects, in particular when the Au s-d hybrid states at the Fermi energy are perturbed. The effects of a possible interface alloy formation are discussed in detail. © 2010 EPLA.

First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

International Nuclear Information System (INIS)

Zhang Zhao-Fu; Zhou Tie-Ge; Zhao Hai-Yang; Wei Xiang-Lei

2014-01-01

The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C 3v and D 3h . The symmetry will deviate from exact C 3v and D 3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μ B for Lu, Ta and Ir; 1μ B for Hf, W, Pt and Hg; 2μ B for Re and Au; and 3μ B for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries. (condensed matter: structural, mechanical, and thermal properties)

Dynamical spin susceptibility of electron-doped high-Tc cuprates. Comparison with hole-doped systems

International Nuclear Information System (INIS)

Suzuki, Atsuo; Mutou, Tetsuya; Tanaka, Syunsuke; Hirashima, Dai S.

2010-01-01

The magnetic excitation spectrum of electron-doped copper oxide superconductors is studied by calculating the dynamical spin susceptibility of the two-dimensional Hubbard model in which a d x2-y2 -wave superconducting order parameter is assumed. The spectrum of electron-doped systems is compared with that of hole-doped systems, and the relationship between the frequency at which a peak grows in the spectrum and the superconducting energy gap at a hot spot is investigated. A peak may be observed even when the magnetic resonance condition is not exactly satisfied. We find that, in the electron-doped systems, the resonance condition is less likely to be satisfied than in the hole-doped systems because of the small density of states around the hot spots, and the peak frequency is close to twice the gap magnitude at the hot spots. (author)

Magnetic properties of Co-ferrite-doped hydroxyapatite nanoparticles having a core/shell structure

International Nuclear Information System (INIS)

Petchsang, N.; Pon-On, W.; Hodak, J.H.; Tang, I.M.

2009-01-01

The magnetic properties of Co-ferrite-doped hydroxyapatite (HAP) nanoparticles of composition Ca 10-3x Fe 2x Co x (PO 4 ) 6 (OH) 2 (where x=0, 0.1, 0.2, 0.3, 0.4 and 0.5% mole) are studied. Transmission electron microscope micrograms show that the 90 nm size nanoparticles annealed at 1250 o C have a core/shell structure. Their electron diffraction patterns show that the shell is composed of the hydroxyapatite and the core is composed of the Co-ferrite, CoFe 2 O 4 . Electron spin resonance measurements indicate that the Co 2+ ions are being substituted into the Ca(1) sites in HAP lattice. X-ray diffraction studies show the formation of impurity phases as higher amounts of the Fe 3+ /Co 2+ ions which are substituted into the HAP host matrix. The presence of two sextets (one for the A-site Fe 3+ and the other for the B-site Fe 3+ ) in the Moessbauer spectrum for all the doped samples clearly indicates that the CoFe 2 O 4 .cores are in the ferromagnetic state. Evidence of the impurity phases is seen in the appearance of doublet patterns in the Moessbauer spectrums for the heavier-doped (x=0.4 and 0.5) specimens. The decrease in the saturation magnetizations and other magnetic properties of the nanoparticles at the higher doping levels is consistent with some of the Fe 3+ and Co 2+ which being used to form the CoO and Fe 2 O 3 impurity phase seen in the XRD patterns.

Electronic Conductivity of Doped-Lanthanum Gallate Electrolytes

Science.gov (United States)

Yamaji, Katsuhiko; Xiong, Yue Ping; Kishimoto, Haruo; Horita, Teruhisa; Sakai, Natsuko; Brito, Manuel E.; Yokokawa, Harumi

Electronic conductivity of doped lanthanum gallate electrolytes were determined by using a Hebb-Wagner type polarization cell. Electronic conductivity of cobalt-doped, La0.8Sr0.2Ga0.8Mg0.15Co0.5O3-δ (LSGMC), and non cobalt-doped, La0.8Sr0.2Ga0.8Mg0.2O2.8 (LSGM8282), were measured as a function of oxygen partial pressures. The electronic conductivity of LSGM8282 showed a linear dependence on p(O2)1/4 in the higher p(O2) region, which is attributed to the electronic hole conductivity. The electronic conductivity of LSGMC showed a linear dependence on p(O2)1/6 in the higher p(O2) region. LSGMC has higher electronic conductivity than LSGM, and the conductivity was not clearly changed with temperatures between 600 and 800 °C. In lower p(O2) region, the electronic conductivity data have poor reproducibility and did not show any dependence on p(O2) because of the degradation of the electrolytes in severe reducing atmospheres.

Hydrogen impurity in SrTiO{sub 3}: structure, electronic properties and migration

Energy Technology Data Exchange (ETDEWEB)

Villamagua, Luis [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Barreto, Rafael [Facultad de IngenierIa Civil, Escuela Politecnica Nacional, Apartado 14-01-2759, Quito (Ecuador); Procel, Luis Miguel [Departamento de Quimica, Colegio Politecnico, Universidad San Francisco de Quito, Apartado 17-12-841, Quito (Ecuador); Stashans, Arvids [Grupo de Fisica de Cristales, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2007-03-15

The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO{sub 3} crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated.

Use of nonlocal helium microplasma for gas impurities detection by the collisional electron spectroscopy method

Energy Technology Data Exchange (ETDEWEB)

Kudryavtsev, Anatoly A., E-mail: akud@ak2138.spb.edu [St. Petersburg State University, 7-9 Universitetskaya nab., 199034 St. Petersburg (Russian Federation); Stefanova, Margarita S.; Pramatarov, Petko M. [Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee blvd., 1784 Sofia (Bulgaria)

2015-10-15

The collisional electron spectroscopy (CES) method, which lays the ground for a new field for analytical detection of gas impurities at high pressures, has been verified. The CES method enables the identification of gas impurities in the collisional mode of electron movement, where the advantages of nonlocal formation of the electron energy distribution function (EEDF) are fulfilled. Important features of dc negative glow microplasma and probe method for plasma diagnostics are applied. A new microplasma gas analyzer design is proposed. Admixtures of 0.2% Ar, 0.6% Kr, 0.1% N{sub 2}, and 0.05% CO{sub 2} are used as examples of atomic and molecular impurities to prove the possibility for detecting and identifying their presence in high pressure He plasma (50–250 Torr). The identification of the particles under analysis is made from the measurements of the high energy part of the EEDF, where maxima appear, resulting from the characteristic electrons released in Penning reactions of He metastable atoms with impurity particles. Considerable progress in the development of a novel miniature gas analyzer for chemical sensing in gas phase environments has been made.

Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

International Nuclear Information System (INIS)

Zhao Zongyan; Zhou Dacheng; Yi Juan

2014-01-01

3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

Strongly correlated impurity band superconductivity in diamond: X-ray spectroscopic evidence

Directory of Open Access Journals (Sweden)

G. Baskaran

2006-01-01

Full Text Available In a recent X-ray absorption study in boron doped diamond, Nakamura et al. have seen a well isolated narrow boron impurity band in non-superconducting samples and an additional narrow band at the chemical potential in a superconducting sample. We interpret the beautiful spectra as evidence for upper Hubbard band of a Mott insulating impurity band and an additional metallic 'mid-gap band' of a conducting 'self-doped' Mott insulator. This supports the basic framework of a recent theory of the present author of strongly correlated impurity band superconductivity (impurity band resonating valence bond, IBRVB theory in a template of a wide-gap insulator, with no direct involvement of valence band states.

Combined Electrical, Optical and Nuclear Investigations of Impurities and Defects in II-VI Semiconductors

CERN Multimedia

2002-01-01

% IS325 \\\\ \\\\ To achieve well controlled bipolar conductivity in II-VI semiconductors represents a fundamental problem in semiconductor physics. The doping problems are controversely discussed, either in terms of self compensation or of compensation and passivation by unintentionally introduced impurities. \\\\ \\\\It is the goal of our experiments at the new ISOLDE facility, to shed new light on these problems and to look for ways to circumvent it. For this aim the investigation of impurities and native defects and the interaction between each other shall be investigated. The use of radioactive ion beams opens the access to controlled site selective doping of only one sublattice via nuclear transmutation. The compensating and passivating mechanisms will be studied by combining nuclear, electrical and optical methods like Perturbed Angular Correlation~(PAC), Hall Effect~(HE), Deep Level Transient Spectroscopy~(DLTS), Photoluminescence Spectroscopy~(PL) and electron paramagnetic resonance (EPR). \\\\ \\\\We intend to ...

Substitutionally doped phosphorene: electronic properties and gas sensing.

Science.gov (United States)

Suvansinpan, Nawat; Hussain, Fayyaz; Zhang, Gang; Chiu, Cheng Hsin; Cai, Yongqing; Zhang, Yong-Wei

2016-02-12

Phosphorene, a new elemental two-dimensional material, has attracted increasing attention owing to its intriguing electronic properties. In particular, pristine phospohorene, due to its ultrahigh surface-volume ratio and high chemical activity, has been shown to be promising for gas sensing (Abbas et al 2015 ACS Nano 9 5618). To further enhance its sensing ability, we perform first-principles calculations based on density functional theory to study substitutionally doped phosphorene with 17 different atoms, focusing on structures, energetics, electronic properties and gas sensing. Our calculations reveal that anionic X (X = O, C and S) dopants have a large binding energy and highly dispersive electronic states, signifying the formation of covalent X-P bonds and thus strong structural stability. Alkali atom (Li and Na) doping is found to donate most of the electrons in the outer s-orbital by forming ionic bonds with P, and the band gap decreases by pushing down the conduction band, suggesting that the optical and electronic properties of the doped phosphorene can be tailored. For doping with VIIIB-group (Fe, Co and Ni) elements, a strong affinity is predicted and the binding energy and charge transfer are correlated strongly with their electronegativity. By examining NO molecule adsorption, we find that these metal doped phosphorenes (MDPs) in general exhibit a significantly enhanced chemical activity compared with pristine phosphorene. Our study suggests that substitutionally doped phosphorene shows many intriguing electronic and optic properties different from pristine phosphorene and MDPs are promising in chemical applications involving molecular adsorption and desorption processes, such as materials growth, catalysis, gas sensing and storage.

Bond-versus-site doping models for off-chain-doped Haldane-gap system Y2BaNiO5

International Nuclear Information System (INIS)

Lou Jizhong; Qin Shaojin; Su Zhaobin; Yu Lu

1998-09-01

Using the density matrix renormalization-group technique, we calculate the impurity energy levels for two different effective models of off-chain doping for quasi-one-dimensional Heisenberg chain compound Y 2 BaNiO 5 : ferromagnetic bond doping and antiferromagnetic site spin-1/2 doping. Thresholds of the impurity strength for the appearance of localized states are found for both models. However, the ground-state and low-energy excitations for weak impurity strength are different for these two models and the difference can be detected by experiments. (author)

Effect of the hydrostatic pressure on the electron mobility in delta-doped systems

Energy Technology Data Exchange (ETDEWEB)

Oubram, O; Mora-Ramos, M E; Gaggero-Sager, L M, E-mail: 1gaggero@uaem.m [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico)

2009-05-01

The influence of hydrostatic pressure on the electron states and low-temperature mobility in n-type GaAs delta-doped single quantum wells is studied. Values of hydrostatic pressure consider are below the so-called GAMMA-X crossover, keeping all attention in the electronic properties at the Brillouin zone center. The effect of the pressure on the electron mobility is described via a relative quantity that is proportional to the ratio between P not = 0 and zero pressure results. Calculation is performed using an analytical description of the potential energy function profile, based on the Thomas-Fermi approach, taking explicitly into account the dependence upon P of the main input parameters: effective masses and dielectric constant. The relative mobility increases for higher values of P. The cases of zero and finite -although small- temperature are studied, showing that the influence of T is mainly to lower the values of the relative mobility in the entire range of P considered. Numerical results are reported for a two-dimensional density of ionized impurities equals to 7.5 x 10{sup 12} cm{sup -2}.

Modulation Doping of Silicon using Aluminium-induced Acceptor States in Silicon Dioxide

OpenAIRE

K?nig, Dirk; Hiller, Daniel; Gutsch, Sebastian; Zacharias, Margit; Smith, Sean

2017-01-01

All electronic, optoelectronic or photovoltaic applications of silicon depend on controlling majority charge carriers via doping with impurity atoms. Nanoscale silicon is omnipresent in fundamental research (quantum dots, nanowires) but also approached in future technology nodes of the microelectronics industry. In general, silicon nanovolumes, irrespective of their intended purpose, suffer from effects that impede conventional doping due to fundamental physical principles such as out-diffusi...

Optical and magneto-optical properties of the electron-doped and hole-doped C{sub 82} crystal

Energy Technology Data Exchange (ETDEWEB)

Rostampour, E., E-mail: el_rostampour@yahoo.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Koohi, A. [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

2015-01-15

The optical and magnetic properties of the doped C{sub 82} crystal have been investigated by Su–Schrieffer–Heeger (SSH) model, which is based on the Ewald method. When the C{sub 82} molecule is doped with one electron (or hole), a single electron is remained in the energy level that affects the optical and magnetic properties of the C{sub 82} crystal. The lattice and electronic structures of C{sub 82} changed with doping electron (or hole) in the molecule of C{sub 82}. Therefore, polarons are predicted in doped fullerenes. The obtained results showed that the dielectric tensor of the C{sub 82} crystal increased with doping electron (or hole) in the molecule of C{sub 82}. The spectral shapes of the dielectric tensor, circular dichroism and birefringence coefficient of the C{sub 82} crystal turn out to be determined mainly by the geometrical distributions of the pentagons in the fullerene structures.

Effect of In-Doping on Electronic Structure and Optical Properties of Sr2TiO4

International Nuclear Information System (INIS)

Jiang-Ni, Yun; Zhi-Yong, Zhang; Jun-Feng, Yan; Fu-Chun, Zhang

2009-01-01

The effect of In doping on the electronic structure and optical properties of Sr 2 TiO 4 is investigated by a first-principles calculation of plane wave ultrasoft pseudopotentials based on density functional theory. The calculated results reveal that corner-shared TiO 6 octahedra dominate the main electronic properties of Sr 2 TiO 4 and the covalency of the Ti–O(1) bond in the ab plane is stronger than that of the Ti–O(2) bond along the c-axis. After In doping, there is a little lattice expansion in Sr 2 In 0.125 Ti 0.875 O 4 , and the interaction between the Ti–O bond near the impurity In atom is weakened. The binding energies of Sr 2 TiO 4 and Sr 2 In 0.125 Ti 0.875 O 4 , estimated from the electronic structure calculations indicate that the crystal structure of Sr 2 In 0.125 Ti 0.875 O 4 is still stable after doping, but its stability is lower than that of undoped Sr 2 TiO 4 . Moreover, the valence bands (VBs) of the Sr 2 In 0.125 Ti 0.875 O 4 , system consist of O 2p and In 4d states, and the mixing of O 2p and In 4d states makes the top VBs shift significantly to high energies, resulting in visible light absorption. The adsorption of visible light is of practical importance for the application of Sr 2 TiO 4 as a photocatalyst. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Radiation damages and electro-conductive characteristics of Neutron-Transmutation-Doped GaAs

Energy Technology Data Exchange (ETDEWEB)

Kuriyama, Kazuo; Sato, Masataka; Sakai, Kiyohiro [Hosei Univ., Koganei, Tokyo (Japan). Coll. of Engineering; Okada, Moritami

1996-04-01

Neutron Transmutation Doping (NTD) method made it possible to do homogeneous doping of impurities and to easily control the doping level. Thus, the method has been put into practice for some materials such as silicon. Here, the annealing behavior of anti-site defects generated in neutron-irradiated GaAs was studied. Electric activations of NTD-impurities were started around 550degC in P1 and P2 radiation fields, which were coincident with the beginning of extinction of electron trapping which was caused by anti-site defects due to fast neutron radiation. The electric resistivities of GaAs in neutron radiation fields; P1, P2 and P3 changed depending with the annealing temperature. The electric resistivities of GaAs in P1 and P2 fields indicate the presence of hopping conduction through radiation damages. The resistance of GaAs irradiated in P1 was smaller by nearly 2 orders than that of the untreated control. Further, the electric activation process for NTD-impurities was investigated using ESR and Raman spectroscopy. (M.N.)

Large-area uniform electron doping of graphene by Ag nanofilm

Directory of Open Access Journals (Sweden)

Xiaopeng Guo

2017-04-01

Full Text Available Graphene has attracted much attention at various research fields due to its unique optical, electronic and mechanical properties. Up to now, graphene has not been widely used in optoelectronic fields due to the lack of large-area uniform doped graphene (n-doped and p-doped with smooth surface. Therefore, it is rather desired to develop some effective doping methods to extend graphene to optoelectronics. Here we developed a novel doping method to prepare large-area (> centimeter scale uniform doped graphene film with a nanoscale roughness(RMS roughness ∼1.4 nm, the method (nano-metal film doping method is simple but effective. Using this method electron doping (electron-injection may be easily realized by the simple thermal deposition of Ag nano-film on a transferred CVD graphene. The doping effectiveness has been proved by Raman spectroscopy and spectroscopic ellipsometry. Importantly, our method sheds light on some potential applications of graphene in optoelectronic devices such as photodetectors, LEDs, phototransistors, solar cells, lasers etc.

Photonic, and photocatalytic behavior of TiO{sub 2} mediated by Fe, CO, Ni, N doping and co-doping

Energy Technology Data Exchange (ETDEWEB)

Wang, Jia [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan (China); Zhao, Y.F. [Institute of Coordination Bond Metrology and Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Wang, T., E-mail: twang@zju.edu.cn [College of Electrical Engineering, Zhejiang University (China); Li, H., E-mail: Lihui02@tyut.edu.cn [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan (China); Li, C., E-mail: canli1983@gmail.com [Institute of Coordination Bond Metrology and Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China)

2015-12-01

Fe, Co, Ni, or N addition could modulate the photonic and catalytic responses of TiO{sub 2} for photocatalysts applications. Their morphologies, structures, compositions and photocatalytic performance in the degradation of methylene blue were characterized by scanning electron microscopy, X-ray diffraction, UV–vis absorption spectroscopy, Raman spectra and X-ray photoelectron spectroscopy. The results showed that dopants affect the electronic transition energies by changing the optical band gap and the impurity absorption peaks of the specimens. Especially, co-doping enhances the visible-light photocatalytic activity of TiO{sub 2} by 4–10 times that of pure TiO{sub 2}, and the Co and N co-doping derives 10-fold photocatalytic activity.

Thermal coupling in low fields between the nuclear and electronic spins in Tm2+ doped CaF2

International Nuclear Information System (INIS)

Urbina, Cristian.

1977-01-01

It is shown that in a CaF 2 crystal doped with divalent thulium ions there is in low fields, a thermal coupling between the electron magnetic moments of Tm 2+ and the nuclear moments of 19 F. When these ones have been lowered down to temperature through dynamical high-field polarization and adiabatic demagnetization in succession the resulting polarisation of the formed ones can overstep their original polarization in high field. A trial is given to explain this Zeeman electronic energy cooling through nuclear Zeeman energy with invoking a thermal coupling between both systems through the spin-spin electronic interaction but no theoretical model is developed in view of a quantitative explanation of the dynamics of such a process. The magnetic resonance spectrum of Tm 2 + in low field is also investigated: an important shift and narrowing of the electron resonance line in low field are obtained when 19 F nuclei are very cold. This special spectral characters are explained as due to magnetic interactions between electronic impurities and the neighbouring 19 F nuclei and a theoretical model is developed (based on the local Weiss field approximation) which explains rather well the changes in the spectral shift as a function of the 19 F nucleus temperature. A second theoretical model has also been developed in view of a quantitative explanation of both the narrowing and shift of the spectrum, but its prediction disagree with the experimental results. It is shown that in low fieldsx it is possible to get rid of paramagnetic impurities after they have been reused as reducing agents for 19 F nucleus entropy populating at about 80%, a non magnetic metastable state with these impurities [fr

Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studies

Science.gov (United States)

Boukhvalov, D. W.; Zhidkov, I. S.; Kukharenko, A. I.; Slesarev, A. I.; Zatsepin, A. F.; Cholakh, S. O.; Kurmaev, E. Z.

2018-05-01

Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron emission (OSEE) measurements have demonstrated that boron-doped graphene coating provides a high corrosion resistivity of Cu-substrate with the light traces of the oxidation of carbon cover. The density functional theory calculations suggest that for the case of substitutional (graphitic) boron-defect only the oxidation near boron impurity is energetically favorable and creation of the vacancies that can induce the oxidation of copper substrate is energetically unfavorable. In the case of non-graphitic boron defects oxidation of the area, a nearby impurity is metastable that not only prevent oxidation but makes boron-doped graphene. Modeling of oxygen reduction reaction demonstrates high catalytic performance of these materials.

Impurity-doped micro-lasers

NARCIS (Netherlands)

Pollnau, Markus

2013-01-01

Recently rare-earth-ion-doped dielectric channel waveguides have proven their ability to generate highly efficient laser output in the fundamental mode. Here we review our recent achievements obtained in crystalline potassium double tungstates and amorphous aluminum oxide.

Ab initio study of the EFG tensor at Cd impurities in Sc2O3 semiconductor

International Nuclear Information System (INIS)

Munoz, E.L.; Richard, D.; Errico, L.A.; Renteria, M.

2009-01-01

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc 2 O 3 . The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential γ-γ perturbed-angular-correlations experiments performed on 111 Cd-implanted Sc 2 O 3 powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc 2 O 3 .

Spatial correlation effects in the charged impurity distribution on the electronic properties of δ-doped structures

NARCIS (Netherlands)

Stadt, van de A.F.W.; Koenraad, P.M.; Shi, J.M.; Wolter, J.H.; Devreese, J.T.

2003-01-01

In this paper we will show that the -doped GaAs/AlGaAs/GaAs quantum barrier is an ideal system to study deep centers in narrow doping layers with high doping density. By varying the Al content in the barrier, the distance between the Fermi-level and the deep level can be tuned and therefore the

Transport anomalies and quantum criticality in electron-doped cuprate superconductors

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xu; Yu, Heshan; He, Ge; Hu, Wei; Yuan, Jie; Zhu, Beiyi [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Jin, Kui, E-mail: kuijin@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing 100190 (China)

2016-06-15

Highlights: • Electrical transport and its complementary thermal transport on electron-doped cuprates are reviewed. • The common features of electron-doped cuprates are sorted out and shown in the last figure. • The complex superconducting fluctuations and quantum fluctuations are distinguished. - Abstract: Superconductivity research is like running a marathon. Three decades after the discovery of high-T{sub c} cuprates, there have been mass data generated from transport measurements, which bring fruitful information. In this review, we give a brief summary of the intriguing phenomena reported in electron-doped cuprates from the aspect of electrical transport as well as the complementary thermal transport. We attempt to sort out common features of the electron-doped family, e.g. the strange metal, negative magnetoresistance, multiple sign reversals of Hall in mixed state, abnormal Nernst signal, complex quantum criticality. Most of them have been challenging the existing theories, nevertheless, a unified diagram certainly helps to approach the nature of electron-doped cuprates.

The effect of magnetic field and donor impurity on electron spectrum in spherical core-shell quantum dot

Science.gov (United States)

Holovatsky, V. A.; Voitsekhivska, O. M.; Yakhnevych, M. Ya

2018-04-01

The effect of homogeneous magnetic field and location of donor impurity on the electron energy spectrum and distribution of its probability density in spherical core-shell quantum dot is investigated. In the framework of the effective mass approximation and rectangular infinitely deep potential well, the solutions of the Schrodinger equation are found using the matrix method. The wave functions are expanded over the complete set of exact functions obtained without the magnetic field and impurity. It is shown that when the induction of magnetic field increases, the ground state of electron in the nanostructure without impurity or on-center impurity is successively formed by the states with m = 0, -1, -2, … (Aharonov-Bohm effect). When donor impurity is located in the shell of the nanostructure the Aharonov-Bohm effect vanishes. The dependences of electron energy spectrum and its wave functions on the location of impurity, placed along the direction of magnetic field or perpendicularly to it, are studied. It is shown, that in the first case, the quantum states are characterized by the certain value of magnetic quantum number m and the expansion contains the wave functions of the states with it only. In the second case, the cylindrical symmetry of the problem is broken and the new quantum states are formed from the states with different values of all three quantum numbers n, l, m and electron energy spectrum weakly depends on the magnetic field induction.

Experimental study of impurity production in the Tokapole II tokamak

International Nuclear Information System (INIS)

Brickhouse, N.S.

1984-01-01

The release mechanism for low-Z impurities in Tokapole II has been characterized through impurity doping and isotopic exchange experiments. The desorption mechanism responsible for the low-Z impurity concentrations during the rise phase of the plasma current depends on the mass of the plasma ions. Doping with small amounts of any gas studied (H 2 , D 2 , He, N 2 , O 2 , Ne, Ar, Kr, and Xe) increases the early-time radiation of O, C, and N. For exotic gas doping this increase is linear with the dopant concentration, and proportional to the mass of the dopant, as expected for a momentum transfer process. Isotopic exchange experiments confirm the mass-dependence of oxygen production. A time-dependent coronal model is compared with the vacuum ultraviolet spectroscopic signals of the ionizing oxygen. The quantity sigma/tau (desorption cross section divided by particle confinement time) is determined to be 4 x 10 13 cm 2 /msec. The oxygen influx has a large peak early in the start-up

Physical and chemical properties of a Ga-doped ZnO crystal

International Nuclear Information System (INIS)

Stashans, Arvids; Olivos, Katia; Rivera, Richard

2011-01-01

First-principles calculations based on density functional theory and strengthened by Hartree-Fock computations have been performed to study a Ga-doped wurtzite-type ZnO crystal. The large 108-atom supercell used throughout this work allows one to model a single point defect within the periodic supercell model. Thus, the Ga impurity produced purely local effects on the properties of the material. The electronic band structure was obtained for both pure and impurity-doped materials. The occurrence of free electrons in the conduction band was observed after the incorporation of Ga, implying the Ga dopant's contribution to n-type electrical conductivity in the ZnO crystal, in agreement with known experimental data. An analysis of the charges on atoms and obtained atomic displacements in the region surrounding the defect showed that there is some alteration in the chemical bonding because of the presence of Ga atoms. In particular, the ionic bonding is strengthened in the defect's neighbourhood.

Physical and chemical properties of a Ga-doped ZnO crystal

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids; Olivos, Katia; Rivera, Richard, E-mail: arvids@utpl.edu.e [Grupo de FisicoquImica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2011-06-01

First-principles calculations based on density functional theory and strengthened by Hartree-Fock computations have been performed to study a Ga-doped wurtzite-type ZnO crystal. The large 108-atom supercell used throughout this work allows one to model a single point defect within the periodic supercell model. Thus, the Ga impurity produced purely local effects on the properties of the material. The electronic band structure was obtained for both pure and impurity-doped materials. The occurrence of free electrons in the conduction band was observed after the incorporation of Ga, implying the Ga dopant's contribution to n-type electrical conductivity in the ZnO crystal, in agreement with known experimental data. An analysis of the charges on atoms and obtained atomic displacements in the region surrounding the defect showed that there is some alteration in the chemical bonding because of the presence of Ga atoms. In particular, the ionic bonding is strengthened in the defect's neighbourhood.

Bosonic excitations and electron pairing in an electron-doped cuprate superconductor

Science.gov (United States)

Wang, M. C.; Yu, H. S.; Xiong, J.; Yang, Y.-F.; Luo, S. N.; Jin, K.; Qi, J.

2018-04-01

By applying ultrafast optical spectroscopy to electron-doped La1.9Ce0.1CuO4 ±δ , we discern a bosonic mode of electronic origin and provide the evolution of its coupling with the charge carriers as a function of temperature. Our results show that it has the strongest coupling strength near Tc and can fully account for the superconducting pairing. This mode can be associated with the two-dimensional antiferromagnetic spin correlations emerging below a critical temperature T† larger than Tc. Our work may help to establish a quantitative relation between bosonic excitations and superconducting pairing in electron-doped cuprates.

The Electronic Thermal Conductivity of Graphene.

Science.gov (United States)

Kim, Tae Yun; Park, Cheol-Hwan; Marzari, Nicola

2016-04-13

Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively investigated, a detailed first-principles study of its electronic thermal conductivity is still missing. Here, we first characterize the electron-phonon intrinsic contribution to the electronic thermal resistivity of graphene as a function of doping using electronic and phonon dispersions and electron-phonon couplings calculated from first-principles at the level of density-functional theory and many-body perturbation theory (GW). Then, we include extrinsic electron-impurity scattering using low-temperature experimental estimates. Under these conditions, we find that the in-plane electronic thermal conductivity κe of doped graphene is ∼300 W/mK at room temperature, independently of doping. This result is much larger than expected and comparable to the total thermal conductivity of typical metals, contributing ∼10% to the total thermal conductivity of bulk graphene. Notably, in samples whose physical or domain sizes are of the order of few micrometers or smaller, the relative contribution coming from the electronic thermal conductivity is more important than in the bulk limit, because lattice thermal conductivity is much more sensitive to sample or grain size at these scales. Last, when electron-impurity scattering effects are included we find that the electronic thermal conductivity is reduced by 30 to 70%. We also find that the Wiedemann-Franz law is broadly satisfied at low and high temperatures but with the largest deviations of 20-50% around room temperature.

Growth and Structural, Magnetic, and Magnetooptical Properties of ZnO Films Doped with a Fe57 3 d Impurity

Science.gov (United States)

Mezdrogina, M. M.; Aglikov, A. S.; Semenov, V. G.; Kozhanova, Yu. V.; Nefedov, S. G.; Shelukhin, L. A.; Pavlov, V. V.

2018-03-01

ZnO films obtained by high-frequency magnetron sputtering and doped with a Fe57 metallic 3 d impurity by the diffusion method are studied. The type of local environment of Fe57 impurity atoms on varying the deposition parameters of ZnO films is determined by Mössbauer spectroscopy. It is established that the ground state of Fe57 impurity atoms corresponds to metallic iron in the magnetically ordered state and there is a small fraction of Fe57 atoms with a local environment corresponding to the complex oxide Fe3O4, having the magnetically ordered state; there is also a fraction of iron atoms in the paramagnetic state. The magnetic and magnetooptical parameters of the films were measured using magnetooptic Kerr effect. The spectral dependences of the polar magnetooptic Kerr effect in ZnO(Fe57) films are measured in a photon energy range of 1.5-4.5 eV and simulated by the effective-medium method. It is established that ZnO(Fe57) possess an easy-plane magnetic anisotropy with a magnetization lying in the film plane.

Influence of Impurities on the Luminescence of Er3+ Doped BaTiO3 Nanophosphors

Directory of Open Access Journals (Sweden)

G. D. Webler

2014-01-01

Full Text Available The influence of the presence of barium carbonate (BaCO3 phase on the luminescence properties of barium titanate nanocrystals (BaTiO3 powders was investigated. Structural and optical characterizations of erbium (Er3+ doped BaTiO3 synthesized by the sol-emulsion-gel were performed. Using Fourier transform infrared spectroscopy and X-ray powder diffraction, we identified the presence of impurities related to BaCO3 and quantified its fraction. It was observed that the presence of BaCO3 phase, even at low levels, depletes significantly the infrared-to-visible upconverted luminescence efficiency of the produced nanopowders.

Impurity engineering of Czochralski silicon used for ultra large-scaled-integrated circuits

Science.gov (United States)

Yang, Deren; Chen, Jiahe; Ma, Xiangyang; Que, Duanlin

2009-01-01

Impurities in Czochralski silicon (Cz-Si) used for ultra large-scaled-integrated (ULSI) circuits have been believed to deteriorate the performance of devices. In this paper, a review of the recent processes from our investigation on internal gettering in Cz-Si wafers which were doped with nitrogen, germanium and/or high content of carbon is presented. It has been suggested that those impurities enhance oxygen precipitation, and create both denser bulk microdefects and enough denuded zone with the desirable width, which is benefit of the internal gettering of metal contamination. Based on the experimental facts, a potential mechanism of impurity doping on the internal gettering structure is interpreted and, a new concept of 'impurity engineering' for Cz-Si used for ULSI is proposed.

Thermoelectric performance of electron and hole doped PtSb2

KAUST Repository

Saeed, Yasir; Singh, Nirpendra; Parker, D.; Schwingenschlö gl, Udo

2013-01-01

We investigate the thermoelectric properties of electron and hole doped PtSb2. Our results show that for doping of 0.04 holes per unit cell ( 1.5×1020 cm−3 ) PtSb2 shows a high Seebeck coefficient at room temperature, which can also be achieved at other temperatures by controlling the carrier concentration (both electron and hole). The electrical conductivity becomes temperature independent when the doping exceeds some 0.2 electrons/holes per unit cell. The figure of merit at 800 K in electron and hole doped PtSb2 is comparatively low at 0.13 and 0.21, respectively, but may increase significantly with As alloying due to the likely opening of a band gap and reduction of the lattice thermal conductivity.

Thermoelectric performance of electron and hole doped PtSb2

KAUST Repository

Saeed, Yasir

2013-04-30

We investigate the thermoelectric properties of electron and hole doped PtSb2. Our results show that for doping of 0.04 holes per unit cell ( 1.5×1020 cm−3 ) PtSb2 shows a high Seebeck coefficient at room temperature, which can also be achieved at other temperatures by controlling the carrier concentration (both electron and hole). The electrical conductivity becomes temperature independent when the doping exceeds some 0.2 electrons/holes per unit cell. The figure of merit at 800 K in electron and hole doped PtSb2 is comparatively low at 0.13 and 0.21, respectively, but may increase significantly with As alloying due to the likely opening of a band gap and reduction of the lattice thermal conductivity.

Substitutional Doping for Aluminosilicate Mineral and Superior Water Splitting Performance

Science.gov (United States)

Zhang, Yi; Fu, Liangjie; Shu, Zhan; Yang, Huaming; Tang, Aidong; Jiang, Tao

2017-07-01

Substitutional doping is a strategy in which atomic impurities are optionally added to a host material to promote its properties, while the geometric and electronic structure evolution of natural nanoclay mineral upon substitutional metal doping is still ambiguous. This paper first designed an efficient lanthanum (La) doping strategy for nanotubular clay (halloysite nanotube, HNT) through the dynamic equilibrium of a substitutional atom in the presence of saturated AlCl3 solution, and systematic characterization of the samples was performed. Further density functional theory (DFT) calculations were carried out to reveal the geometric and electronic structure evolution upon metal doping, as well as to verify the atom-level effect of the La doping. The CdS loading and its corresponding water splitting performance could demonstrate the effect of La doping. CdS nanoparticles (11 wt.%) were uniformly deposited on the surface of La-doped halloysite nanotube (La-HNT) with the average size of 5 nm, and the notable photocatalytic hydrogen evolution rate of CdS/La-HNT reached up to 47.5 μmol/h. The results could provide a new strategy for metal ion doping and constructive insight into the substitutional doping mechanism.

Investigation of the additive induced doping effects in gelcast soft lead zirconate titanate ceramics

International Nuclear Information System (INIS)

Guo Dong; Cai Kai; Li Longtu; Gui Zhilun

2009-01-01

Due to the high sensitivity of the electrical properties of electronic ceramics to various factors, knowledge about the possible influence of the processing procedure on their electrical performance is critical for applying a new technique to the fabrication of the materials. In this study, various electrical parameters, complex impedance spectra, ferroelectric hysteresis loops, and microstructures of soft lead zirconate titanate (PZT) ceramics formed by the gelcasting technique from suspensions with various dispersants were investigated in comparison with those of the conventional dry pressed ones. We found that the sodium ion, which is the main cation in many commercial surfactants, exhibited obvious hard doping effects; thus causing deteriorated performance of the gelcast PZT ceramics. While a certain impurity ion introduced by a dispersant was also found to induce soft doping characteristics and improve the electrical performance of the materials. The results suggest that the doping effects of the metal ions or impurities introduced by the dispersants, or other additives, should be generally considered for applying a wet processing technique to forming multicomponent electronic ceramics.

Synthesis, structural and optical properties of PVP coated transition metal doped ZnS nanoparticles

Science.gov (United States)

Desai, N. V.; Shaikh, I. A.; Rawal, K. G.; Shah, D. V.

2018-05-01

The room temperature photoluminescence (PL) of transition metal doped ZnS nanoparticles is investigated in the present study. The PVP coated ZnS nanoparticles doped with transition metals are synthesized by facile wet chemical co-precipitation method with the concentration of impurity 1%. The UV-Vis absorbance spectra have a peak at 324nm which shifts slightly to 321nm upon introduction of the impurity. The incorporation of the transition metal as dopant is confirmed by X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS). The particle size and the morphology are characterized by scanning electron microscopy (SEM), XRD and UV-Vis spectroscopy. The average size of synthesized nanoparticles is about 2.6nm. The room temperature photoluminescence (PL) of undoped and doped ZnS nanoparticles show a strong and sharp peak at 782nm and 781.6nm respectively. The intensity of the PL changes with the type of doping having maximum for manganese (Mn).

Electronic structure and magnetic properties of dilute U impurities in metals

Science.gov (United States)

Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

2016-05-01

The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

Magnetic phase investigations on fluorine (F) doped LiFePO4

Science.gov (United States)

Radhamani, A. V.

2018-03-01

LiFePO4 (LFP) is a very promising cathode material for Li-ion batteries due to its high thermal stability, less toxicity and high theoretical capacity (170 mAh g-1). Anion doping, especially fluorine (F) at the oxygen site is one way to improve the low electronic conductivity of the material. In this line, fluorine doped LFP was prepared at different fluorine concentrations (1 to 40 mol%) to study the structural, spectroscopic and magnetic properties in view of the material property optimization for battery applications. The investigation of the magnetic properties was found to be successful for the determination of small amounts of magnetic impurities which were not noticeably observed from structural characterizations. Determination of conducting magnetic impurities has its own relevance in the current scenario of Li-ion based battery applications. Systematic characterization studies along with the implications of magnetic phases on the material activity of fluorine doped LiFePO4 nanoparticles will be discussed in detail.

Electron transport in doped fullerene molecular junctions

Science.gov (United States)

Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au-C16Li4-Au and Au-C16Ne4-Au devices behave as an ordinary p-n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

Metallization and superconductivity in a multizone doped semiconductor: boron-doped diamond

International Nuclear Information System (INIS)

Loktev, V.M.; Pogorelov, Yu.G.

2005-01-01

Within the framework of Anderson's s - d hybride model, metallization of a semiconductor at collectivization of impurity states is discussed. Taking in mind the description of boron-doped diamond CB x , the model is generalized for the case of the multiband initial spectrum and cluster acceptor states, due to the pairs of the nearest neighbor impurities ('impurity dumbbells'). The parameters of the calculated band of collective impurity states are compared to those observed in metallized and superconducting CB x

Characterization of light element impurities in ultrathin silicon-on-insulator layers by luminescence activation using electron irradiation

International Nuclear Information System (INIS)

Nakagawa-Toyota, Satoko; Tajima, Michio; Hirose, Kazuyuki; Ohshima, Takeshi; Itoh, Hisayoshi

2009-01-01

We analyzed light element impurities in ultrathin top Si layers of silicon-on-insulator (SOI) wafers by luminescence activation using electron irradiation. Photoluminescence (PL) analysis under ultraviolet (UV) light excitation was performed on various commercial SOI wafers after the irradiation. We detected the C-line related to a complex of interstitial carbon and oxygen impurities and the G-line related to a complex of interstitial and substitutional carbon impurities in the top Si layer with a thickness down to 62 nm after electron irradiation. We showed that there were differences in the impurity concentration depending on the wafer fabrication methods and also that there were variations in these concentrations in the respective wafers. Xenon ion implantation was used to activate top Si layers selectively so that we could confirm that the PL signal under the UV light excitation comes not from substrates but from top Si layers. The present method is a very promising tool to evaluate the light element impurities in top Si layers. (author)

Spin and charge density oscillations in doped magnetite

International Nuclear Information System (INIS)

Boekema, C.; Woude, F. van der; Sawatzky, G.A.

1975-01-01

A classical selfconsistent model was proposed based upon local compensation and upon neutrality conditions describing the response of conduction electrons in narrow d bands to local electric perturbation caused by an impurity placed at a particular site in the lattice. Theoretical results obtained by the model applied to magnetite are in good agreement with recent Moessbauer data on doped magnetite. (Z.S.)

Magnetic properties of metallic impurities with strongly correlated electrons

Czech Academy of Sciences Publication Activity Database

Janiš, Václav; Ringel, Matouš

2009-01-01

Roč. 115, č. 1 (2009), s. 30-35 ISSN 0587-4246 R&D Projects: GA ČR GA202/07/0644 Institutional research plan: CEZ:AV0Z10100520 Keywords : And erson impurity * strong electron correlations * spin-polarized solution * three-channel parquet equations * magnetic field Subject RIV: BE - Theoretical Physics Impact factor: 0.433, year: 2009 http://przyrbwn.icm.edu.pl/APP/ABSTR/115/a115-1-5.html

Giant tunnel-electron injection in nitrogen-doped graphene

DEFF Research Database (Denmark)

Lagoute, Jerome; Joucken, Frederic; Repain, Vincent

2015-01-01

Scanning tunneling microscopy experiments have been performed to measure the local electron injection in nitrogen-doped graphene on SiC(000) and were successfully compared to ab initio calculations. In graphene, a gaplike feature is measured around the Fermi level due to a phonon-mediated tunneling...... and at carbon sites. Nitrogen doping can therefore be proposed as a way to improve tunnel-electron injection in graphene....

Method of doping a semiconductor

International Nuclear Information System (INIS)

Yang, C.Y.; Rapp, R.A.

1983-01-01

A method is disclosed for doping semiconductor material. An interface is established between a solid electrolyte and a semiconductor to be doped. The electrolyte is chosen to be an ionic conductor of the selected impurity and the semiconductor material and electrolyte are jointly chosen so that any compound formed from the impurity and the semiconductor will have a free energy no lower than the electrolyte. A potential is then established across the interface so as to allow the impurity ions to diffuse into the semiconductor. In one embodiment the semiconductor and electrolyte may be heated so as to increase the diffusion coefficient

Synthesis of diamonds in Fe–C systems using nitrogen and hydrogen co-doped impurities under HPHT

International Nuclear Information System (INIS)

Sun Shi-Shuai; Xu Zhi-Hui; Cui Wen; Jia Xiao-Peng; Ma Hong-An

2017-01-01

In this study, we investigate the effect of nitrogen and hydrogen impurities on colors, morphologies, impurity structures and synthesis conditions of diamond crystals in Fe–C systems with C 3 N 6 H 6 additives at pressures in the range 5.0–6.5 GPa and temperatures of 1400–1700 °C in detail. Our results reveal that the octahedron diamond nucleation in a Fe–C system is evidently inhibited by co-doped N–H elements, thereby resulting in the increase of minimum pressure and temperature of diamond synthesis by spontaneous nucleation. The octahedron diamond crystals synthesized from a pure Fe–C system are colorless, while they become green in the system with C 3 N 6 H 6 additive. The surface defects of diamond will deteriorate when the nitrogen and hydrogen atoms simultaneously incorporate in the diamond growth environment in the Fe–C system. We believe that this study will provide some important information and be beneficial for the deep understanding of the crystallization of diamonds from different component systems. (paper)

Effective equations for the precession dynamics of electron spins and electron–impurity correlations in diluted magnetic semiconductors

International Nuclear Information System (INIS)

Cygorek, M; Axt, V M

2015-01-01

Starting from a quantum kinetic theory for the spin dynamics in diluted magnetic semiconductors, we derive simplified equations that effectively describe the spin transfer between carriers and magnetic impurities for an arbitrary initial impurity magnetization. Taking the Markov limit of these effective equations, we obtain good quantitative agreement with the full quantum kinetic theory for the spin dynamics in bulk systems at high magnetic doping. In contrast, the standard rate description where the carrier–dopant interaction is treated according to Fermi’s golden rule, which involves the assumption of a short memory as well as a perturbative argument, has been shown previously to fail if the impurity magnetization is non-zero. The Markov limit of the effective equations is derived, assuming only a short memory, while higher order terms are still accounted for. These higher order terms represent the precession of the carrier–dopant correlations in the effective magnetic field due to the impurity spins. Numerical calculations show that the Markov limit of our effective equations reproduces the results of the full quantum kinetic theory very well. Furthermore, this limit allows for analytical solutions and for a physically transparent interpretation. (paper)

Self-limited kinetics of electron doping in correlated oxides

International Nuclear Information System (INIS)

Chen, Jikun; Zhou, You; Jiang, Jun; Shi, Jian; Ramanathan, Shriram; Middey, Srimanta; Chakhalian, Jak; Chen, Nuofu; Chen, Lidong; Shi, Xun; Döbeli, Max

2015-01-01

Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni 3+ are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem

Localized tip enhanced Raman spectroscopic study of impurity incorporated single GaN nanowire in the sub-diffraction limit

International Nuclear Information System (INIS)

Patsha, Avinash; Dhara, Sandip; Tyagi, A. K.

2015-01-01

The localized effect of impurities in single GaN nanowires in the sub-diffraction limit is reported using the study of lattice vibrational modes in the evanescent field of Au nanoparticle assisted tip enhanced Raman spectroscopy (TERS). GaN nanowires with the O impurity and the Mg dopants were grown by the chemical vapor deposition technique in the catalyst assisted vapor-liquid-solid process. Symmetry allowed Raman modes of wurtzite GaN are observed for undoped and doped nanowires. Unusually very strong intensity of the non-zone center zone boundary mode is observed for the TERS studies of both the undoped and the Mg doped GaN single nanowires. Surface optical mode of A 1 symmetry is also observed for both the undoped and the Mg doped GaN samples. A strong coupling of longitudinal optical (LO) phonons with free electrons, however, is reported only in the O rich single nanowires with the asymmetric A 1 (LO) mode. Study of the local vibration mode shows the presence of Mg as dopant in the single GaN nanowires

Localized tip enhanced Raman spectroscopic study of impurity incorporated single GaN nanowire in the sub-diffraction limit

Energy Technology Data Exchange (ETDEWEB)

Patsha, Avinash, E-mail: avinash.phy@gmail.com, E-mail: dhara@igcar.gov.in; Dhara, Sandip; Tyagi, A. K. [Surface and Nanoscience Division, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India)

2015-09-21

The localized effect of impurities in single GaN nanowires in the sub-diffraction limit is reported using the study of lattice vibrational modes in the evanescent field of Au nanoparticle assisted tip enhanced Raman spectroscopy (TERS). GaN nanowires with the O impurity and the Mg dopants were grown by the chemical vapor deposition technique in the catalyst assisted vapor-liquid-solid process. Symmetry allowed Raman modes of wurtzite GaN are observed for undoped and doped nanowires. Unusually very strong intensity of the non-zone center zone boundary mode is observed for the TERS studies of both the undoped and the Mg doped GaN single nanowires. Surface optical mode of A{sub 1} symmetry is also observed for both the undoped and the Mg doped GaN samples. A strong coupling of longitudinal optical (LO) phonons with free electrons, however, is reported only in the O rich single nanowires with the asymmetric A{sub 1}(LO) mode. Study of the local vibration mode shows the presence of Mg as dopant in the single GaN nanowires.

Impurity binding energy for δ-doped quantum well structures

Indian Academy of Sciences (India)

Administrator

Calculations are made for the case of not so big impurity concentrations, when impurity bands are not .... Blom et al (2003), but our data correspond qualitatively to Bastard's .... 0113U000612 and by Ukrainian Ministry of Education and Science ...

MOS Capacitance—Voltage Characteristics II. Sensitivity of Electronic Trapping at Dopant Impurity from Parameter Variations

International Nuclear Information System (INIS)

Jie Binbin; Sah Chihtang

2011-01-01

Low-frequency and high-frequency Capacitance—Voltage (C—V) curves of Metal—Oxide—Semiconductor Capacitors (MOSC), including electron and hole trapping at the dopant donor and acceptor impurities, are presented to illustrate giant trapping capacitances, from > 0.01C OX to > 10C OX . Five device and materials parameters are varied for fundamental trapping parameter characterization, and electrical and optical signal processing applications. Parameters include spatially constant concentration of the dopant-donor-impurity electron trap, N DD , the ground state electron trapping energy level depth measured from the conduction band edge, E C –E D , the degeneracy of the trapped electron at the ground state, g D , the device temperature, T, and the gate oxide thickness, x OX . (invited papers)

Single-site properties of U impurities doped in La2Zn17 (abstract)

Science.gov (United States)

Suzuki, H.; Anzai, K.; Takagi, S.

1997-04-01

Thermodynamic and transport properties of heavy Fermion (HF) U compounds show similar behavior to HF Ce compounds. Although most of the magnetic properties of HF Ce compounds can be qualitatively understood on the basis of the impurity Kondo model, no such consensus for HF U compounds has been reached. In addition to this, the single-site properties of U impurities are not understood so well, in contrast to the case of Ce impurities. Recent works for dilute U systems reported new features as are not seen in dilute Ce systems. We have investigated a dilute-U2Zn17 system of (La1-zUz)2Zn17 in order to reveal the single U ion site properties of this system by preparing single crystals. The impurity contributions to various physical quantities such as ρimp(T), χimp(T), and Cimp(T) can be scaled by the U concentration between z=0.025 and 0.05, and the system is considered as in the dilute limit still for z=0.05. The electrical resistivity shows the typical impurity-Kondo upturn at low temperatures. The electronic specific-heat coefficient is strongly enhanced (γimp≈1.5 J/K2 mole U) and about 4 times as large as that for dense U2Zn17. Suppressions of the Kondo effect by the magnetic field are seen in γimp(H) and magnetoresistance. The relatively large anisotropy in χimp(T) indicates an existence of the crystal field. These features of this system will be explained in terms of the Kondo effect in the presence of the crystal field.

GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

KAUST Repository

Ul Haq, Bakhtiar; Ahmed, Rashid; Shaari, Amiruddin; Goumri-Said, Souraya

2014-01-01

Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report

The screening of charged impurities in bilayer graphene

International Nuclear Information System (INIS)

Zhang Wenjing; Li, Lain-Jong

2010-01-01

Positively charged impurities were introduced into a bilayer graphene (BLG) transistor by n-doping with dimethylformamide. Subsequent exposure of the BLG device to moisture resulted in a positive shift of the Dirac point and an increase of hole mobility, suggesting that moisture could reduce the scattering strength of the existing charged impurities. In other words, moisture screened off the 'effective density' of charged impurities. At the early stage of moisture screening the scattering of hole carriers is dominated by long-range Coulomb scatter, but an alternative scattering mechanism should also be taken into consideration when the effective density of impurities is further lowered on moisture exposure.

Collective impurity effects in the Heisenberg triangular antiferromagnet

International Nuclear Information System (INIS)

Maryasin, V S; Zhitomirsky, M E

2015-01-01

We theoretically investigate the Heisenberg antiferromagnet on a triangular lattice doped with nonmagnetic impurities. Two nontrivial effects resulting from collective impurity behavior are predicted. The first one is related to presence of uncompensated magnetic moments localized near vacancies as revealed by the low-temperature Curie tail in the magnetic susceptibility. These moments exhibit an anomalous growth with the impurity concentration, which we attribute to the clustering mechanism. In an external magnetic field, impurities lead to an even more peculiar phenomenon lifting the classical ground-state degeneracy in favor of the conical state. We analytically demonstrate that vacancies spontaneously generate a positive biquadratic exchange, which is responsible for the above degeneracy lifting

Influence of argon impurities on the elastic scattering of x-rays from imploding beryllium capsules

Science.gov (United States)

Saunders, A. M.; Chapman, D. A.; Kritcher, A. L.; Schoff, M.; Shuldberg, C.; Landen, O. L.; Glenzer, S. H.; Falcone, R. W.; Gericke, D. O.; Döppner, T.

2018-03-01

We investigate the effect of argon impurities on the elastic component of x-ray scattering spectra taken from directly driven beryllium capsule implosions at the OMEGA laser. The plasma conditions were obtained in a previous analysis [18] by fitting the inelastic scattering component. We show that the known argon impurity in the beryllium modifies the elastic scattering due to the larger number of bound electrons. We indeed find significant deviations in the elastic scattering from roughly 1 at.% argon contained in the beryllium. With knowledge of the argon impurity fraction, we use the elastic scattering component to determine the charge state of the compressed beryllium, as the fits are rather insensitive to the argon charge state. Finally, we discuss how doping small fractions of mid- or high-Z elements into low-Z materials could allow ionization balance studies in dense plasmas.

Complementary p- and n-type polymer doping for ambient stable graphene inverter.

Science.gov (United States)

Yun, Je Moon; Park, Seokhan; Hwang, Young Hwan; Lee, Eui-Sup; Maiti, Uday; Moon, Hanul; Kim, Bo-Hyun; Bae, Byeong-Soo; Kim, Yong-Hyun; Kim, Sang Ouk

2014-01-28

Graphene offers great promise to complement the inherent limitations of silicon electronics. To date, considerable research efforts have been devoted to complementary p- and n-type doping of graphene as a fundamental requirement for graphene-based electronics. Unfortunately, previous efforts suffer from undesired defect formation, poor controllability of doping level, and subtle environmental sensitivity. Here we present that graphene can be complementary p- and n-doped by simple polymer coating with different dipolar characteristics. Significantly, spontaneous vertical ordering of dipolar pyridine side groups of poly(4-vinylpyridine) at graphene surface can stabilize n-type doping at room-temperature ambient condition. The dipole field also enhances and balances the charge mobility by screening the impurity charge effect from the bottom substrate. We successfully demonstrate ambient stable inverters by integrating p- and n-type graphene transistors, which demonstrated clear voltage inversion with a gain of 0.17 at a 3.3 V input voltage. This straightforward polymer doping offers diverse opportunities for graphene-based electronics, including logic circuits, particularly in mechanically flexible form.

Resonant States in High-Temperature Superconductors with Impurities

CERN Document Server

Kovacevic, Z L; Hayn, R

2002-01-01

A microscopic theory of resonant states for the Zn-doped CuO_2 plane in superconducting phase is formulated within the effective t-J model. In the model derived from the original p-d model Zn impurities are considered as vacancies for the d states on Cu sites. In the superconducting phase in addition to the local static perturbation induced by the vacancy a dynamical perturbation appears which results in frequency-dependent perturbation matrix. By employing the T-matrix formalism for the Green functions in terms of the Hubbard operators the local density of electronic states with d-, p- and s-symmetry is calculated.

Multi-impurity polarons in a dilute Bose-Einstein condensate

International Nuclear Information System (INIS)

Santamore, D H; Timmermans, Eddy

2011-01-01

We describe the ground state of a large, dilute, neutral atom Bose-Einstein condensate (BEC) doped with N strongly coupled mutually indistinguishable, bosonic neutral atoms (referred to as ‘impurity’) in the polaron regime where the BEC density response to the impurity atoms remains significantly smaller than the average density of the surrounding BEC. We find that N impurity atoms with N ≠ 1 can self-localize at a lower value of the impurity-boson interaction strength than a single impurity atom. When the ‘bare’ short-range impurity-impurity repulsion does not play a significant role, the self-localization of multiple bosonic impurity atoms into the same single particle orbital (which we call co-self-localization) is the nucleation process of the phase separation transition. When the short-range impurity-impurity repulsion successfully competes with co-self-localization, the system may form a stable liquid of self-localized single impurity polarons. (paper)

TDPAC study of Cd-doped SnO

Energy Technology Data Exchange (ETDEWEB)

Munoz, E. L., E-mail: munoz@fisica.unlp.edu.ar [Universidad Nacional de La Plata, Departamento de Fisica-IFLP (CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas (Argentina); Carbonari, A. W. [Instituto de Pesquisas Energeticas y Nucleares-IPEN-CNEN/SP (Brazil); Errico, L. A. [Universidad Nacional de La Plata, Departamento de Fisica-IFLP (CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas (Argentina); Bibiloni, A. G. [Universidad Nacional de La Plata, Departamento de Fisica, Facultad de Ciencias Exactas (Argentina); Petrilli, H. M. [Universidade de Sao Paulo, Instituto de Fisica (Brazil); Renteria, M. [Universidad Nacional de La Plata, Departamento de Fisica-IFLP (CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas (Argentina)

2007-07-15

The combination of hyperfine techniques and ab initio calculations has been shown to be a powerful tool to unravel structural and electronic characterizations of impurities in solids. A recent example has been the study of Cd-doped SnO, where ab initio calculations questioned previous TDPAC assignments of the electric-field gradient (EFG) in {sup 111}In-implanted Sn-O thin films. Here we present new TDPAC experiments at {sup 111}In-diffused polycrystalline SnO. A reversible temperature dependence of the EFG was observed in the range 295-900 K. The TDPAC results were compared with theoretical calculations performed with the full-potential linearized augmented plane wave (FP-LAPW) method, in the framework of the density functional theory. Through the comparison with the theoretical results, we infer that different electronic surroundings around Cd impurities can coexist in the SnO sample.

TDPAC study of Cd-doped SnO

International Nuclear Information System (INIS)

Munoz, E. L.; Carbonari, A. W.; Errico, L. A.; Bibiloni, A. G.; Petrilli, H. M.; Renteria, M.

2007-01-01

The combination of hyperfine techniques and ab initio calculations has been shown to be a powerful tool to unravel structural and electronic characterizations of impurities in solids. A recent example has been the study of Cd-doped SnO, where ab initio calculations questioned previous TDPAC assignments of the electric-field gradient (EFG) in 111 In-implanted Sn-O thin films. Here we present new TDPAC experiments at 111 In-diffused polycrystalline SnO. A reversible temperature dependence of the EFG was observed in the range 295-900 K. The TDPAC results were compared with theoretical calculations performed with the full-potential linearized augmented plane wave (FP-LAPW) method, in the framework of the density functional theory. Through the comparison with the theoretical results, we infer that different electronic surroundings around Cd impurities can coexist in the SnO sample.

Electrical properties of Hg3In2Te6 crystals doped with gadolinium

International Nuclear Information System (INIS)

Gorlej, P.M.; Grushka, O.G.; Frasunyak, V.M.

2002-01-01

The temperature dependences of electrical conductivity, the Hall coefficient, thermoelectric power, and the transversal Nernst-Ettingshausen effect of Hg 3 In 2 Te 6 crystals doped with gadolinium are investigated. It is shown that, under strong doping, the Fermi level descends and remains in the upper half of the energy gap in the impurity miscibility range, while the transparency of crystals is decreasing essentially. It causes the impurity self-compensation and preservation of bipolar conductivity typical of intrinsic semiconductors. In this case, the band gap, mobility ratio b=μ n /μp, and effective mass ratio m p /m n (n -electrons, p-holes) are reduced. Experimental results are explained by using the model of disordered semiconductor, in which the borders between forbidden and allowed energy bands are blurred and the transfer of electrons and holes occurs on the corresponding percolation levels because of the presence of the large density of localized states

Ab-initio molecular dynamics studies of magnesium-doped sodium clusters

International Nuclear Information System (INIS)

Roethlisberger, U.; Andreoni, W.

1993-01-01

Structural, electronic, and vibrational properties of magnesium-doped sodium clusters have been determined using the Car-Parrinello method. It is found that in the energetically preferred structures the magnesium impurity never is located at the centre of the cluster. The validity of spherical jellium models and the effects of temperature are discussed. 9 refs, 3 figs, 1 tab

Density functional theory study of Al-doped hematite

International Nuclear Information System (INIS)

Rivera, Richard; Stashans, Arvids; Piedra, Lorena; Pinto, Henry P

2012-01-01

Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped α-Fe 2 O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that α-Fe 2 O 3 doped with aluminum might not act as an antiferromagnetic substance.

Doping of wide-bandgap titanium-dioxide nanotubes: optical, electronic and magnetic properties

Science.gov (United States)

Alivov, Yahya; Singh, Vivek; Ding, Yuchen; Cerkovnik, Logan Jerome; Nagpal, Prashant

2014-08-01

Doping semiconductors is an important step for their technological application. While doping bulk semiconductors can be easily achieved, incorporating dopants in semiconductor nanostructures has proven difficult. Here, we report a facile synthesis method for doping titanium-dioxide (TiO2) nanotubes that was enabled by a new electrochemical cell design. A variety of optical, electronic and magnetic dopants were incorporated into the hollow nanotubes, and from detailed studies it is shown that the doping level can be easily tuned from low to heavily-doped semiconductors. Using desired dopants - electronic (p- or n-doped), optical (ultraviolet bandgap to infrared absorption in co-doped nanotubes), and magnetic (from paramagnetic to ferromagnetic) properties can be tailored, and these technologically important nanotubes can be useful for a variety of applications in photovoltaics, display technologies, photocatalysis, and spintronic applications.Doping semiconductors is an important step for their technological application. While doping bulk semiconductors can be easily achieved, incorporating dopants in semiconductor nanostructures has proven difficult. Here, we report a facile synthesis method for doping titanium-dioxide (TiO2) nanotubes that was enabled by a new electrochemical cell design. A variety of optical, electronic and magnetic dopants were incorporated into the hollow nanotubes, and from detailed studies it is shown that the doping level can be easily tuned from low to heavily-doped semiconductors. Using desired dopants - electronic (p- or n-doped), optical (ultraviolet bandgap to infrared absorption in co-doped nanotubes), and magnetic (from paramagnetic to ferromagnetic) properties can be tailored, and these technologically important nanotubes can be useful for a variety of applications in photovoltaics, display technologies, photocatalysis, and spintronic applications. Electronic supplementary information (ESI) available: See DOI: 10.1039/c4nr02417f

Potential spin-polarized transport in gold-doped armchair graphene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Srivastava, Pankaj, E-mail: pankajs@iiitm.ac.in [Nanomaterials Research Group, ABV-Indian Institute of Information Technology and Management (IIITM), Gwalior 474015, MP (India); Dhar, Subhra [Nanomaterials Research Group, ABV-Indian Institute of Information Technology and Management (IIITM), Gwalior 474015, MP (India); Jaiswal, Neeraj K. [Discipline of Physics, PDPM-Indian Institute of Information Technology, Design and Manufacturing (IIITDM), Jabalpur 482005 (India)

2015-04-17

Based on NEGF-DFT computations, systematic investigation of electronic, magnetic and transport properties of AGNRs are done by employing Au through different doping mechanisms. Remarkable Au–AGNR bonding is observed in case of substitution due to the presence of impurity at the edges. Both substitution and adsorption of Au on AGNR surface induce significant changes in the electronic spin transport of the sp{sup 2} hybridized carbon sheets. AGNRs are semiconducting with lower total energy for the FM configuration, and the I–V characteristics reveal semiconductor to metal transition of Au-doped AGNR. The spin injection is voltage controlled in all the investigated Au-doped AGNRs. - Highlights: • Edge Au-substitution promotes semiconductor–metal transition in AGNR. • NDR due to bias-dependent transmission in Au-substituted AGNRs. • Voltage controlled spin injection in all investigated Au-doped AGNRs. • Strong spin polarization occurs at 0.5 V in Au-hole adsorbed AGNRs.

Experimental and ab initio study of Ta-doped ZnO semiconductor

Energy Technology Data Exchange (ETDEWEB)

Munoz, E. L., E-mail: munoz@fisica.unlp.edu.ar; Richard, D., E-mail: richard@fisica.unlp.edu.ar [UNLP, Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CCT La Plata, CONICET), Fac. de Ciencias Exactas (Argentina); Eversheim, P. D. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen-und Kernphysik (H-ISKP) (Germany); Renteria, M., E-mail: renteria@fisica.unlp.edu.ar [UNLP, Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CCT La Plata, CONICET), Fac. de Ciencias Exactas (Argentina)

2010-04-15

In this work, we present {gamma}-{gamma} Perturbed-Angular-Correlation results in polycrystalline ZnO semiconductor implanted with {sup 181}Hf({yields}{sup 181}Ta) probes. Calculations in Ta-doped ZnO were carried out using the Full-Potential Augmented Plane Wave plus local orbital method in a supercell and varying self-consistently the charge state of the impurity. Ta is a triple donor impurity with respect to Zn{sup 2 + } in ZnO and thus it can loose 1, 2 or 3 donor electrons under certain circumstances. As expected, the comparison between the experimental Electric-Field-Gradient tensor results and our ab initio predictions shows that the Ta impurity is in an ionized charge state at room temperature.

Experimental and ab initio study of Ta-doped ZnO semiconductor

International Nuclear Information System (INIS)

Muñoz, E. L.; Richard, D.; Eversheim, P. D.; Rentería, M.

2010-01-01

In this work, we present γ–γ Perturbed-Angular-Correlation results in polycrystalline ZnO semiconductor implanted with 181 Hf(→ 181 Ta) probes. Calculations in Ta-doped ZnO were carried out using the Full-Potential Augmented Plane Wave plus local orbital method in a supercell and varying self-consistently the charge state of the impurity. Ta is a triple donor impurity with respect to Zn 2 +  in ZnO and thus it can loose 1, 2 or 3 donor electrons under certain circumstances. As expected, the comparison between the experimental Electric-Field-Gradient tensor results and our ab initio predictions shows that the Ta impurity is in an ionized charge state at room temperature.

IMPURITY SEGREGATION OF STAINLESS STEEL STUDIED BY ATOM-PROBE AND AUGER ELECTRON SPECTROSCOPY

OpenAIRE

Koguchi , Y.; Takahashi , K.; Ishikawa , Y.

1987-01-01

The surface compositions of type 304 stainless steel heated in vacuum at 600-900°C were determined by an atom-probe and Auger electron spectroscopic analysis. In addition to enrichment and depletion of alloying elements in the surface of the stainless steel, segregation of impurity elements such as carbon, nitrogen, phosphorus and sulfur is known to occur. In this paper the atom-probe was used to measure the impurity segregation in the grains as well as in the grain boundary while the AES was...

Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

Science.gov (United States)

Castillo, Matias Soto

Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site

First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2 of Oxygen Vacancies

Directory of Open Access Journals (Sweden)

Zhong-Liang Zeng

2015-01-01

Full Text Available For the propose of considering the actual situation of electronic neutral, a simulation has been down on the basis of choosing the position of dual N and researching the oxygen vacancy. It is found that the reason why crystal material gets smaller is due to the emergence of impurity levels. By introducing the oxygen vacancy to the structure, the results show that while the oxygen vacancy is near the two nitrogen atoms which have a back to back position, its energy gets the lowest level and its structure gets the most stable state. From its energy band structure and density, the author finds that the impurity elements do not affect the migration of Fermi level while the oxygen vacancy has been increased. Instead of that, the conduction band of metal atoms moves to the Fermi level and then forms the N-type semiconductor material, but the photocatalytic activity is not as good as the dual N-doping state.

Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

Science.gov (United States)

Soto, Matias; Barrera, Enrique

Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

Experimental study of electron temperature gradient influence on impurity turbulent transport in fusion plasmas

International Nuclear Information System (INIS)

Villegas, D.

2010-01-01

Understanding impurity transport is a key to an optimal regime for a future fusion device. In this thesis, the theoretical and experimental influence of the electron temperature gradient R/L Te on heavy impurity transport is analyzed both in Tore Supra and ASDEX Upgrade. The electron temperature profile is modified locally by heating the plasma with little ECRH power deposited at two different radii. Experimental results have been obtained with the impurity transport code (ITC) which has been completed with a genetic algorithm allowing to determine the transport coefficient profiles with more accuracy. Transport coefficient profiles obtained by a quasilinear gyrokinetic code named QuaLiKiz are consistent with the experimental ones despite experimental uncertainties on gradients. In the core dominated by electron modes, the lower R/L Te the lower the nickel diffusion coefficient. The latter tends linearly to the neoclassical level when the instability threshold is approached. The experimental threshold is in agreement with the one computed by QuaLiKiz. Further out, where the plasma is dominated by ITG, which are independent of R/L Te , both experimental and simulated results show no modification in the diffusion coefficient profile. Furthermore, the convection velocity profile is not modified. This is attributed to a very small contribution of the thermodiffusion (1/Z dependence) in the total convection. On ASDEX, the preliminary results, very different from the Tore Supra ones, show a internal transport barrier for impurities located at the same radius as the strong ECRH power deposit. (author) [fr

Exploring routes to tailor the physical and chemical properties of oxides via doping: an STM study

International Nuclear Information System (INIS)

Nilius, Niklas

2015-01-01

Doping opens fascinating possibilities for tailoring the electronic, optical, magnetic, and chemical properties of oxides. The dopants perturb the intrinsic behavior of the material by generating charge centers for electron transfer into adsorbates, by inducing new energy levels for electronic and optical excitations, and by altering the surface morphology and hence the adsorption and reactivity pattern. Despite a vivid scientific interest, knowledge on doped oxides is limited when compared to semiconductors, which reflects the higher complexity and the insulating nature of many oxides. In fact, atomic-scale studies, aiming at a mechanistic understanding of dopant-related processes, are still scarce.In this article, we review our scanning tunneling microscopy (STM) experiments on thin, crystalline oxide films with a defined doping level. We demonstrate how the impurities alter the surface morphology and produce cationic/anionic vacancies in order to keep the system charge neutral. We discuss how individual dopants can be visualized in the lattice, even if they reside in subsurface layers. By means of STM-conductance and x-ray photoelectron spectroscopy, we determine the electronic impact of dopants, including the energies of their eigen states and local band-bending effects in the host oxide. Electronic transitions between dopant-induced gap states give rise to new optical modes, as detected with STM luminescence spectroscopy. From a chemical perspective, dopants are introduced to improve the redox potential of oxide materials. Electron transfer from Mo-donors, for example, alters the growth behavior of gold and activates O 2 molecules on a wide-gap CaO surface. Such results demonstrate the enormous potential of doped oxides in heterogeneous catalysis. Our experiments address the issue of doping from a fundamental viewpoint, posing questions on the lattice position, charge state, and electron-transfer potential of the impurity ions. Whether doped oxides are

Exploring routes to tailor the physical and chemical properties of oxides via doping: an STM study

Science.gov (United States)

Nilius, Niklas

2015-08-01

Doping opens fascinating possibilities for tailoring the electronic, optical, magnetic, and chemical properties of oxides. The dopants perturb the intrinsic behavior of the material by generating charge centers for electron transfer into adsorbates, by inducing new energy levels for electronic and optical excitations, and by altering the surface morphology and hence the adsorption and reactivity pattern. Despite a vivid scientific interest, knowledge on doped oxides is limited when compared to semiconductors, which reflects the higher complexity and the insulating nature of many oxides. In fact, atomic-scale studies, aiming at a mechanistic understanding of dopant-related processes, are still scarce. In this article, we review our scanning tunneling microscopy (STM) experiments on thin, crystalline oxide films with a defined doping level. We demonstrate how the impurities alter the surface morphology and produce cationic/anionic vacancies in order to keep the system charge neutral. We discuss how individual dopants can be visualized in the lattice, even if they reside in subsurface layers. By means of STM-conductance and x-ray photoelectron spectroscopy, we determine the electronic impact of dopants, including the energies of their eigen states and local band-bending effects in the host oxide. Electronic transitions between dopant-induced gap states give rise to new optical modes, as detected with STM luminescence spectroscopy. From a chemical perspective, dopants are introduced to improve the redox potential of oxide materials. Electron transfer from Mo-donors, for example, alters the growth behavior of gold and activates O2 molecules on a wide-gap CaO surface. Such results demonstrate the enormous potential of doped oxides in heterogeneous catalysis. Our experiments address the issue of doping from a fundamental viewpoint, posing questions on the lattice position, charge state, and electron-transfer potential of the impurity ions. Whether doped oxides are

Asymmetric GaAs n-type double δ-doped quantum wells as a source of intersubband-related nonlinear optical response: Effects of an applied electric field

International Nuclear Information System (INIS)

Rodríguez-Magdaleno, K.A.; Martínez-Orozco, J.C.; Rodríguez-Vargas, I.; Mora-Ramos, M.E.; Duque, C.A.

2014-01-01

In this work, the conduction band electron states and the associated intersubband-related linear and nonlinear optical absorption coefficient and relative refractive index change are calculated for an asymmetric double n-type δ-doped quantum well in a GaAs-matrix. The effects of an external applied static electric field are included. Values of the two-dimensional impurities density (N 2d ) of each single δ-doped quantum well are taken to vary within the range of 1.0×10 12 to 7.0×10 12 cm −2 , consistent with the experimental data growth regime. The optical responses are reported as a function of the δ-doped impurities density and the applied electric field. It is shown that single electron states and the related optical quantities are significantly affected by the structural asymmetry of the double δ-doped quantum well system. In addition, a brief comparison with the free-carrier-related optical response is presented. -- Highlights: • Nonlinear optics in asymmetric double n-type δ-doped quantum well in a GaAs-matrix. • The system is considered under external applied electric field in growth direction. • The 2D impurity density is consistent with the experimental data growth regime. • The optical quantities are significantly affected by the structural asymmetry of the system

Asymmetric GaAs n-type double δ-doped quantum wells as a source of intersubband-related nonlinear optical response: Effects of an applied electric field

Energy Technology Data Exchange (ETDEWEB)

Rodríguez-Magdaleno, K.A.; Martínez-Orozco, J.C.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calz. Solidaridad Esq. Paseo a La Bufa S/N. C.P. 98060 Zacatecas (Mexico); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209 Cuernavaca, Morelos (Mexico); Física Teórica y Aplicada, Escuela de Ingeniería de Antioquia, AA 7516 Medellín (Colombia); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Duque, C.A., E-mail: cduque@fisica.udea.edu.co [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

2014-03-15

In this work, the conduction band electron states and the associated intersubband-related linear and nonlinear optical absorption coefficient and relative refractive index change are calculated for an asymmetric double n-type δ-doped quantum well in a GaAs-matrix. The effects of an external applied static electric field are included. Values of the two-dimensional impurities density (N{sub 2d}) of each single δ-doped quantum well are taken to vary within the range of 1.0×10{sup 12} to 7.0×10{sup 12} cm{sup −2}, consistent with the experimental data growth regime. The optical responses are reported as a function of the δ-doped impurities density and the applied electric field. It is shown that single electron states and the related optical quantities are significantly affected by the structural asymmetry of the double δ-doped quantum well system. In addition, a brief comparison with the free-carrier-related optical response is presented. -- Highlights: • Nonlinear optics in asymmetric double n-type δ-doped quantum well in a GaAs-matrix. • The system is considered under external applied electric field in growth direction. • The 2D impurity density is consistent with the experimental data growth regime. • The optical quantities are significantly affected by the structural asymmetry of the system.

Origin of poor doping efficiency in solution processed organic semiconductors.

Science.gov (United States)

Jha, Ajay; Duan, Hong-Guang; Tiwari, Vandana; Thorwart, Michael; Miller, R J Dwayne

2018-05-21

Doping is an extremely important process where intentional insertion of impurities in semiconductors controls their electronic properties. In organic semiconductors, one of the convenient, but inefficient, ways of doping is the spin casting of a precursor mixture of components in solution, followed by solvent evaporation. Active control over this process holds the key to significant improvements over current poor doping efficiencies. Yet, an optimized control can only come from a detailed understanding of electronic interactions responsible for the low doping efficiencies. Here, we use two-dimensional nonlinear optical spectroscopy to examine these interactions in the course of the doping process by probing the solution mixture of doped organic semiconductors. A dopant accepts an electron from the semiconductor and the two ions form a duplex of interacting charges known as ion-pair complexes. Well-resolved off-diagonal peaks in the two-dimensional spectra clearly demonstrate the electronic connectivity among the ions in solution. This electronic interaction represents a well resolved electrostatically bound state, as opposed to a random distribution of ions. We developed a theoretical model to recover the experimental data, which reveals an unexpectedly strong electronic coupling of ∼250 cm -1 with an intermolecular distance of ∼4.5 Å between ions in solution, which is approximately the expected distance in processed films. The fact that this relationship persists from solution to the processed film gives direct evidence that Coulomb interactions are retained from the precursor solution to the processed films. This memory effect renders the charge carriers equally bound also in the film and, hence, results in poor doping efficiencies. This new insight will help pave the way towards rational tailoring of the electronic interactions to improve doping efficiencies in processed organic semiconductor thin films.

Tailoring luminescence properties of TiO2 nanoparticles by Mn doping

International Nuclear Information System (INIS)

Choudhury, B.; Choudhury, A.

2013-01-01

TiO 2 nanoparticles are doped with three different concentrations of Mn, 2%, 4% and 6% respectively. Absorption edge of TiO 2 is shifted from UV to visible region on amplification of Mn content. Room temperature photoluminescence spectra, excited at 320 nm, exhibit band edge and visible emission peaks associated with self trapped excitons, oxygen defects, etc. Doping of Mn increases the width and decreases the intensity of the UV emission peak. Potential fluctuations of impurities increase the width and auger type non-radiative recombination decreases the intensity of the UV emission peak. The intensity ratio of the UV to defect emission band decreases on doping, indicating degradation of structural quality. Excitation of pure and doped nanoparticles at 390 nm results in Mn 2+ emission peaks at 525 nm and 585 nm respectively. Photoluminescence excitation spectra also indicate the presence of Mn 2+ in the crystalline environment of TiO 2 . The oxygen defects and Mn related impurities act as efficient trap centers and increases the lifetime of the charge carriers. -- Highlights: ► Doping of Mn increases the d-spacing of TiO 2 nanoparticles. ► Characteristic d–d electronic transition of Mn 2+ is observed in the absorption spectra. ► Doping of Mn quenches the UV and visible emission peaks of TiO 2 . ► Photoexcitation at 390 nm generates emission peaks of Mn 2+

Impurity states in two - and three-dimensional disordered systems

International Nuclear Information System (INIS)

Silva, A.F. da; Fabbri, M.

1984-01-01

We investigate the microscopic structure of the impurity states in two-and three-dimensional (2D and 3d) disordered systems. A cluster model is outlined for the donor impurity density of states (DIDS) of doped semiconductors. It is shown that the impurity states are very sensitive to a change in the dimensionality of the system, i.e from 3D to 2D system. It is found that all eigenstates become localized in 2D disordered system for a large range of concentration. (Author) [pt

Impurity states in two-and three-dimensional disordered systems

International Nuclear Information System (INIS)

Silva, A.F. da; Fabbri, M.

1984-04-01

The microscopic structure of the impurity states in two-and three-dimensional (2D and 3D) disordered systems is investigated. A cluster model is outlined for the donor impurity density of states (DIDS) of doped semiconductors. It is shown that the impurity states are very sensitive to a change in the dimensionality of the system, i.e., from 3D to 2D system. It is found that all eigenstates become localized in 2D disordered system for a large range of concentration. (Author) [pt

Ab initio study of the EFG tensor at Cd impurities in Sc{sub 2}O{sub 3} semiconductor

Energy Technology Data Exchange (ETDEWEB)

Munoz, E.L.; Richard, D. [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina); Errico, L.A. [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina); Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, Pergamino, CP 2700 Buenos Aires (Argentina); Renteria, M., E-mail: renteria@fisica.unlp.edu.a [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina)

2009-10-01

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc{sub 2}O{sub 3}. The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential gamma-gamma perturbed-angular-correlations experiments performed on {sup 111}Cd-implanted Sc{sub 2}O{sub 3} powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc{sub 2}O{sub 3}.

Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support.

Science.gov (United States)

Pašti, Igor A; Johansson, Börje; Skorodumova, Natalia V

2018-02-28

Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

Isotope effect with energy-dependent density of states and impurities

International Nuclear Information System (INIS)

Williams, P.J.; Carbotte, J.P.

1992-01-01

We have calculated the total isotope coefficient β in a model where there is energy-dependent structure in the electronic density of states. We model the structure with a simple Lorentzian. In our calculation, doping has the effect of shifting the Fermi level and broadening the structure in the density of states. We have treated the dopants both as normal and as magnetic impurities. The asymmetry observed in the experimental data is found in our results. However, the complete range of values observed is difficult to reproduce. We question also whether the shifts in Fermi level required in such models are reasonable

Instability of homogeneous distribution of charged substitutional impurity in semiconductors

International Nuclear Information System (INIS)

Vasilevskij, M.I.; Ershov, S.N.; Panteleev, V.A.

1985-01-01

A mechanism is suggested of instability of uniform impurity distribution in a semiconductor. The mechanism is associated with the vacancy wind effect and deflection from local neutrality in case of impurity concentration fluctuation occurrence. It is shown that the mechanism can be realized by irradiation of silicon doped with group-3 and group 5 elements

Striped morphologies induced by magnetic impurities in d-wave superconductors

Science.gov (United States)

Zuo, Xian-Jun

2011-05-01

We study striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping by self-consistently solving the Bogoliubov-de Gennes equations based on the t - t‧ - U - V model. For the single-impurity case, it is found that the stable ground state is a modulated checkerboard pattern. For the two-impurity case, the stripe-like structures in order parameters are induced due to the impurity-pinning effect. The modulations of DSC and charge orders share the same period of four lattice constants (4 a), which is half the period of modulations in the coexisting spin order. Interestingly, when three or more impurities are inserted, the impurities could induce more complex striped morphologies due to quantum interference. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

Electronic conduction in doped multiferroic BiFeO3

Science.gov (United States)

Yang, Chan-Ho; Seidel, Jan; Kim, Sang-Yong; Gajek, M.; Yu, P.; Holcomb, M. B.; Martin, L. W.; Ramesh, R.; Chu, Y. H.

2009-03-01

Competition between multiple ground states, that are energetically similar, plays a key role in many interesting material properties and physical phenomena as for example in high-Tc superconductors (electron kinetic energy vs. electron-electron repulsion), colossal magnetoresistance (metallic state vs. charge ordered insulating state), and magnetically frustrated systems (spin-spin interactions). We are exploring the idea of similar competing phenomena in doped multiferroics by control of band-filling. In this paper we present systematic investigations of divalent Ca doping of ferroelectric BiFeO3 in terms of structural and electronic conduction properties as well as diffusion properties of oxygen vacancies.

Effect of impurity inhomogeneity of CdS and CdSe monocrystalline semiconductors on electron absorption of piezoactive ultrasonic waves

International Nuclear Information System (INIS)

Ketis, B.P.; Krivka, I.

1986-01-01

Relation of observed anomalies (deviations from predictions of theory for homogeneous piezosemiconductor) of electronic absorption coefficient (EAC) of volume, piezoactive acoustic waves (with 15 MHz frequency) in CdS and CdSe hexagonal crystals with electrical heterogeneity is shown experimentally. Results of electron microanalysis of CdS and CdSe piezosemiconductors confirmed their impurity heterogeneity are presented as well as data of investigations into high-frequency conduction and electronic absorption of ultrasonic waves pointing out to volume nature of impurity and electric heterogeneities of monocrystals investigated. Correlation between EAC anomalies and surface density of impurity aggregates (IA) is noted as well as coincidence of impurity and electrical heterogeneities in CdS and CdSe crystals. In CdS crystals the observed anisotropy of high-frequency conduction and volume radioactive ultrasonic waves EAC is attributed to high density and anisotropy of IA space distribution and shape. To explain EAC anomalies, a crystal is simulated with heterogeneous grid of resistances and condensators

Hole states in diamond p-delta-doped field effect transistors

International Nuclear Information System (INIS)

Martinez-Orozco, J C; Rodriguez-Vargas, I; Mora-Ramos, M E

2009-01-01

The p-delta-doping in diamond allows to create high density two-dimensional hole gases. This technique has already been applied in the design and fabrication of diamond-based field effect transistors. Consequently, the knowledge of the electronic structure is of significant importance to understand the transport properties of diamond p-delta-doped systems. In this work the hole subbands of diamond p-type delta-doped quantum wells are studied within the framework of a local-density Thomas-Fermi-based approach for the band bending profile. The calculation incorporates an independent three-hole-band scheme and considers the effects of the contact potential, the delta-channel to contact distance, and the ionized impurity density.

Hole states in diamond p-delta-doped field effect transistors

Energy Technology Data Exchange (ETDEWEB)

Martinez-Orozco, J C; Rodriguez-Vargas, I [Unidad Academica de Fisica, Universidad Autonoma de Zacatecas, Calzada Solidaridad Esquina con Paseo la Bufa S/N, CP 98060 Zacatecas, ZAC. (Mexico); Mora-Ramos, M E, E-mail: jcmover@correo.unam.m [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, CP 62209 Cuernavaca, MOR. (Mexico)

2009-05-01

The p-delta-doping in diamond allows to create high density two-dimensional hole gases. This technique has already been applied in the design and fabrication of diamond-based field effect transistors. Consequently, the knowledge of the electronic structure is of significant importance to understand the transport properties of diamond p-delta-doped systems. In this work the hole subbands of diamond p-type delta-doped quantum wells are studied within the framework of a local-density Thomas-Fermi-based approach for the band bending profile. The calculation incorporates an independent three-hole-band scheme and considers the effects of the contact potential, the delta-channel to contact distance, and the ionized impurity density.

Effects of the impurity-host interactions on the nonradiative processes in ZnS:Cr

Science.gov (United States)

Tablero, C.

2010-11-01

There is a great deal of controversy about whether the behavior of an intermediate band in the gap of semiconductors is similar or not to the deep-gap levels. It can have significant consequences, for example, on the nonradiative recombination. In order to analyze the behavior of an intermediate band, we have considered the effect of the inward and outward displacements corresponding to breathing and longitudinal modes of Cr-doped ZnS and on the charge density for different processes involved in the nonradiative recombination using first-principles. This metal-doped zinc chalcogenide has a partially filled band within the host semiconductor gap. In contrast to the properties exhibited by deep-gap levels in other systems, we find small variations in the equilibrium configurations, forces, and electronic density around the Cr when the nonradiative recombination mechanisms modify the intermediate band charge. The charge density around the impurity is equilibrated in response to the perturbations in the equilibrium nuclear configuration and the charge of the intermediate band. The equilibration follows a Le Chatelier principle through the modification of the contribution from the impurity to the intermediate band and to the valence band. The intermediate band introduced by Cr in ZnS for the concentrations analyzed makes the electronic capture difficult and later multiphonon emission in the charge-transfer processes, in accordance with experimental results.

Effect of homologous impurities on primary radiation defect accumulation in alkali halides

International Nuclear Information System (INIS)

Chernov, S.A.; Gavrilov, V.V.

1981-01-01

To clarify the mechanism of the effect of anion and cation homologous impurities on the primary radiation-induced defect accumulation, the transient absorption of H and F centers was studied in KCl and KBr crystals. Pulse electron accelerator technique was used. Pure and doped crystals were investigated. It was obtained that the cation homologue Na in the concentration range from 0 to 0.5 m. % in 10 -8 -10 -6 s post-irradiation time has no effect on the defect accumulation efficiency at low temperature and increases the latter at high temperature. At large post-irradiation time and at high temperatures the rise of efficiency at low Na concentration and decrease of it at high Na concentrations were observed. The conclusion was made that Na does not affect the generation process. The anion homologous impurities (I and Br) lead to a significant increase of the accumulation efficiency due to the formation of more stable F-H pair at self-trapped exciton decay on anion impurities compared with that formed in perfect lattice. Some assumptions are advanced to explain the effect [ru

Effect of abnormal high solubility of impurity in nanocrystalls and its metrological aspects

International Nuclear Information System (INIS)

Oksengendler, B L; Turaeva, N N; Nikiforov, V N; Sredin, V G; Maksimov, S E

2011-01-01

The problem of doping impurity intrusion into nanoparticles is analyzed. Thermodynamical model of the effect is developed, taking into account specific properties of nanoparticles: quantum confinement of elementary excitations and the impact of nanoparticle surface states compared with bulk ones. We obtained the size dependence of impact equilibrium solubility in nanoparticles. Magnetometric experiments, carried out on nanoparticle ensemble of iron oxide doped with gadolinium and other impurities, show lack of contradictions and good qualitative accordance between the model and the experiment.

Impurity with two electrons in the spherical quantum dot with Unite confinement potential

International Nuclear Information System (INIS)

Baghdasaryan, D A; Ghaltaghchyan, H Ts; Kazaryan, E M; Sarkisyan, H A

2016-01-01

Two-electron states in a spherical QD with the hydrogenic impurity located in the center and with a finite height confinement potential barrier are investigated. The effective mass mismatch have been taken into account. The dependence of ground state energy and Coulomb electron-electron interaction energy correction on the QD size is studied. The problem of the state exchange time control in QD is discussed, taking into account the spins of the electrons in the Russell-Saunders approximation. The effect of quantum emission has been shown. (paper)

Doping dependent tunneling conductance in SDW ordered copper oxide superconductors

International Nuclear Information System (INIS)

Rout, G.C.; Panda, S.K.

2011-01-01

The model calculation reports the co-existences of s-wave superconductivity and spin density wave (SDW) in high-T c cuprates. The doping dependence of the phase diagram explains the experimental observations qualitatively. The calculated tunneling spectra explains the observed multiple peak structures. This calculation provides an alternative to BCS formalism to calculate order parameters from the spectra. It is observed that doping suppresses the long range anti-ferromagnetic order and induces superconducting phase for a suitable doping. In order to study this effect, we present a model study of the doping dependence of the tunneling conductance in high-T c systems. The system is described by the Hamiltonian consisting of spin density wave (SDW) and s-wave type superconducting interaction in presence of varying impurity concentrations. The gap equations are calculated by using Green's functions technique of Zubarev. The gap equations and the chemical potential are solved self-consistently. The imaginary part of the electron Green's functions shows the quasi-particle density of states which represent the tunneling conductance observed by the scanning tunneling microscopy (STM). We investigate the effect of impurity on the gap equations as well as on the tunneling conductance. The results will be discussed based on the experimental observations.

Doping dependent tunneling conductance in SDW ordered copper oxide superconductors

Energy Technology Data Exchange (ETDEWEB)

Rout, G.C., E-mail: gcr@iopb.res.in [Condensed Matter Physics Group, Dept. of Applied Physics and Ballistics, F.M. University, 756 019 Balasore, Orissa (India); Panda, S K [K.D. Science College, Pochilima, Hinjilicut, 761 101 Ganjam, Orissa (India)

2011-07-15

The model calculation reports the co-existences of s-wave superconductivity and spin density wave (SDW) in high-T{sub c} cuprates. The doping dependence of the phase diagram explains the experimental observations qualitatively. The calculated tunneling spectra explains the observed multiple peak structures. This calculation provides an alternative to BCS formalism to calculate order parameters from the spectra. It is observed that doping suppresses the long range anti-ferromagnetic order and induces superconducting phase for a suitable doping. In order to study this effect, we present a model study of the doping dependence of the tunneling conductance in high-T{sub c} systems. The system is described by the Hamiltonian consisting of spin density wave (SDW) and s-wave type superconducting interaction in presence of varying impurity concentrations. The gap equations are calculated by using Green's functions technique of Zubarev. The gap equations and the chemical potential are solved self-consistently. The imaginary part of the electron Green's functions shows the quasi-particle density of states which represent the tunneling conductance observed by the scanning tunneling microscopy (STM). We investigate the effect of impurity on the gap equations as well as on the tunneling conductance. The results will be discussed based on the experimental observations.

Doping dependent tunneling conductance in SDW ordered copper oxide superconductors

Energy Technology Data Exchange (ETDEWEB)

Rout, G.C., E-mail: gcr@iopb.res.in [Condensed Matter Physics Group, Dept. of Applied Physics and Ballistics, F.M. University, 756 019 Balasore, Orissa (India); Panda, S.K. [K.D. Science College, Pochilima, Hinjilicut, 761 101 Ganjam, Orissa (India)

2011-07-15

The model calculation reports the co-existences of s-wave superconductivity and spin density wave (SDW) in high-T{sub c} cuprates. The doping dependence of the phase diagram explains the experimental observations qualitatively. The calculated tunneling spectra explains the observed multiple peak structures. This calculation provides an alternative to BCS formalism to calculate order parameters from the spectra. It is observed that doping suppresses the long range anti-ferromagnetic order and induces superconducting phase for a suitable doping. In order to study this effect, we present a model study of the doping dependence of the tunneling conductance in high-T{sub c} systems. The system is described by the Hamiltonian consisting of spin density wave (SDW) and s-wave type superconducting interaction in presence of varying impurity concentrations. The gap equations are calculated by using Green's functions technique of Zubarev. The gap equations and the chemical potential are solved self-consistently. The imaginary part of the electron Green's functions shows the quasi-particle density of states which represent the tunneling conductance observed by the scanning tunneling microscopy (STM). We investigate the effect of impurity on the gap equations as well as on the tunneling conductance. The results will be discussed based on the experimental observations.

Electronic properties of pure and p-type doped hexagonal sheets and zigzag nanoribbons of InP

International Nuclear Information System (INIS)

Longo, R C; Carrete, J; Alemany, M M G; Gallego, L J

2013-01-01

Unlike graphene, a hexagonal InP sheet (HInPS) cannot be obtained by mechanical exfoliation from the native bulk InP, which crystallizes in the zinc blende structure under ambient conditions. However, by ab initio density functional theory calculations we found that a slightly buckled HInPS is stable both in pristine form and when doped with Zn atoms; the same occurred for hydrogen-passivated zigzag InP nanoribbons (ZInPNRs), quasi-one-dimensional versions of the quasi-two-dimensional material. We investigated the electronic properties of both nanostructures, in the latter case also in the presence of an external transverse electric field, and the results are compared with those of hypothetical planar HInPS and ZInPNRs. The band gaps of planar ZInPNRs were found to be tunable by the choice of strength of this field, and to show an asymmetric behavior under weak electric fields, by which the gap can either be increased or decreased depending on their direction; however, this effect is absent from slightly buckled ZInPNRs. The binding energies of the acceptor impurity states of Zn-doped HInPS and ZInPNRs were found to be similar and much larger than that of Zn-doped bulk InP. These latter findings show that the reduction of the dimensionality of these materials limits the presence of free carriers. (paper)

Tailoring ferromagnetism in chromium-doped zinc oxide

KAUST Repository

Haq, Bakhtiar Ul

2014-03-11

The simultaneous manipulation of both charge and spin has made diluted magnetic semiconductors (DMS) a potential material for the fabrication of spintronic devices. We report DMSs based on ZnO doped with Cr in wurtzite (WZ) and zinc-blend (ZB) geometries. The injection of Cr impurities at a concentration of 6.25% has successfully tuned ferromagnetism in ZnO. To recognize the nature of magnetic interactions, two spatial configurations are investigated, where the impurity atoms are placed at minimum and maximum separation distances. The material favors the short-range magnetic coupling and has a tendency towards Cr clustering. The injection of a Cr impurity into ZnO strongly influences the electronic properties in terms of band structure, dependent on the impurity spatial distribution. It is half metallic for both structural geometries when impurity atoms have minimum separation and is metallic when they are placed far apart. Moreover, replacing Zn with Cr does not show a significant effect on the structural geometries. Our results endorse that Cr:ZnO can be efficiently used for spin-polarized transport and other spin-dependent applications in both hexagonal and cubic phases.

Electronic structures and magnetic properties of 3d and 4d transition-metal impurities in ferromagnetic Fe

CERN Document Server

Park, J H; Min, B I; Cho, H S

2000-01-01

Employing the self-consistent local approach, the tight-binding linear-muffin-tin orbital recursion method, we have investigated the electronic structures and the magnetic properties of 3d and 4d transition-metal (TM) impurities in ferromagnetic bcc Fe. In both 3d and 4d TM impurities, virtual bound states appear and are characterized by a high density of states in the energy spectrum. The characters of the states are studied by calculating the bond order between interaction orbitals. For early TM impurities, the states at the impurity sites have more antibonding characters, while the states at neighboring Fe sites have more bonding characters. For late TM impurities, the situation is reversed. late TM impurities of both the 3d and the 4d TM series have the same magnetic ordering as the host Fe atoms whereas early TM impurities have magnetic moments antiparallel to that of the host. As for the Mn impurity, an inward relaxation of neighboring Fe atoms stabilizes the antiferromagnetic ordering with respect to t...

Influence of structural disorder on low-temperature behavior of penetration depth in electron-doped high-TC thin films

International Nuclear Information System (INIS)

Lanfredi, A.J.C.; Sergeenkov, S.; Araujo-Moreira, F.M.

2006-01-01

To probe the influence of structural disorder on low-temperature behavior of magnetic penetration depth, λ(T), in electron-doped high-T C superconductors, a comparative study of high-quality Pr 1.85 Ce 0.15 CuO 4 (PCCO) and Sm 1.85 Ce 0.15 CuO 4 (SCCO) thin films is presented. The λ(T) profiles are extracted from conductance-voltage data using a highly-sensitive home-made mutual-inductance technique. The obtained results confirm a d-wave pairing mechanism in both samples (with nodal gap parameter Δ 0 /k B T C =2.0 and 2.1 for PCCO and SCCO films, respectively), substantially modified by impurity scattering (which is more noticeable in less homogeneous SCCO films) at the lowest temperatures. More precisely, Δλ(T)=λ(T)-λ(0) is found to follow the Goldenfeld-Hirschfeld interpolation formulae Δλ(T)/λ(0)=AT 2 /(T+T 0 ) with T 0 =ln(2)k B Γ 1/2 Δ 0 1/2 being the crossover temperature which demarcates pure and impure scattering processes (T 0 /T C =0.13 and 0.26 for PCCO and SCCO films, respectively). The value of the extracted impurity scattering rate Γ correlates with the quality of our samples and is found to be much higher in less homogeneous films with lower T C

Low-energy excitations in impurity substituted CuGeO3

International Nuclear Information System (INIS)

Jones, B. R.; Sushkov, A. B.; Musfeldt, J. L.; Wang, Y. J.; Revcolevschi, A.; Dhalenne, G.

2001-01-01

We report far-infrared reflectance measurements of Zn- and Si-doped CuGeO 3 single crystals as a function of applied magnetic field at low temperature. Overall, the low-energy far-infrared spectra are extraordinarily sensitive to the various phase boundaries in the H-T diagram, with the features being especially rich in the low-temperature dimerized state. Zn impurity substitution rapidly collapses the 44 cm -1 zone-boundary spin Peierls gap, although broadened magnetic excitations are observed at the lightest doping level (0.2%) and a remnant is still observable at 0.7% substitution. In a 0.7% Si-doped sample, there is no evidence of the spin gap. Impurity substitution effects on the intensity of the 98 cm -1 zone-folding mode are striking as well. The lightly doped Zn crystals display an enhanced response, and even at intermediate doping levels, the mode intensity is larger than that in the pristine material. The Si-doped sample also displays an increased intensity of the 98 cm -1 mode in the spin Peierls phase relative to the pure material. The observed trends are discussed in terms of the effect of disorder on the spin gap and 98 cm -1 mode, local oscillator strength sum rules, and broken selection rules

Thermal conductivity of bulk GaN—Effects of oxygen, magnesium doping, and strain field compensation

International Nuclear Information System (INIS)

Simon, Roland B.; Anaya, Julian; Kuball, Martin

2014-01-01

The effect of oxygen doping (n-type) and oxygen (O)-magnesium (Mg) co-doping (semi-insulating) on the thermal conductivity of ammonothermal bulk GaN was studied via 3-omega measurements and a modified Callaway model. Oxygen doping was shown to significantly reduce thermal conductivity, whereas O-Mg co-doped GaN exhibited a thermal conductivity close to that of undoped GaN. The latter was attributed to a decreased phonon scattering rate due the compensation of impurity-generated strain fields as a result of dopant-complex formation. The results have great implications for GaN electronic and optoelectronic device applications on bulk GaN substrates

Characteristics of Mg-doped and In-Mg co-doped p-type GaN epitaxial layers grown by metal organic chemical vapour deposition

International Nuclear Information System (INIS)

Chung, S J; Lee, Y S; Suh, E-K; Senthil Kumar, M; An, M H

2010-01-01

Mg-doped and In-Mg co-doped p-type GaN epilayers were grown using the metal organic chemical vapour deposition technique. The effect of In co-doping on the physical properties of p-GaN layer was examined by high resolution x-ray diffraction (HRXRD), transmission electron microscopy (TEM), Hall effect, photoluminescence (PL) and persistent photoconductivity (PPC) at room temperature. An improved crystalline quality and a reduction in threading dislocation density are evidenced upon In doping in p-GaN from HRXRD and TEM images. Hole conductivity, mobility and carrier density also significantly improved by In co-doping. PL studies of the In-Mg co-doped sample revealed that the peak position is blue shifted to 3.2 eV from 2.95 eV of conventional p-GaN and the PL intensity is increased by about 25%. In addition, In co-doping significantly reduced the PPC effect in p-type GaN layers. The improved electrical and optical properties are believed to be associated with the active participation of isolated Mg impurities.

Electron tunneling into superconducting indium and lead films containing the magnetic impurity manganese

International Nuclear Information System (INIS)

Tsang, J.K.

1980-01-01

Tunneling measurements of quench-condensed In-Mn and Pb-Mn alloy films were made. The results were compared with Shiba's theory of superconductors containing magnetic impurities. The localized excited impurity states predicted by Shiba's theory were observed in both alloys. In addition to s-wave scattering, it was necessary to include p- and d-wave scattering of the conduction electrons in the theory in order to explain the experimental data. Partial agreement between the theory and the experimental data was obtained using phase shifts from band calculations by A.B. Kunz. The results on In-Mn also agree with thermal conductivity data

Donor-impurity-related optical response and electron Raman scattering in GaAs cone-like quantum dots

Science.gov (United States)

Gil-Corrales, A.; Morales, A. L.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2017-02-01

The donor-impurity-related optical absorption, relative refractive index changes, and Raman scattering in GaAs cone-like quantum dots are theoretically investigated. Calculations are performed within the effective mass and parabolic band approximations, using the variational procedure to include the electron-impurity correlation effects. The study involves 1 s -like, 2px-like, and 2pz-like states. The conical structure is chosen in such a way that the cone height is large enough in comparison with the base radius thus allowing the use a quasi-analytic solution of the uncorrelated Schrödinger-like electron states.

The role of the excited impurity levels on the metal-non metal transition

International Nuclear Information System (INIS)

Silva, M.S.F. da; Makler, S.S.; Anda, E.V.

1983-01-01

The electronic density of states for the impurity bands in doped semiconductors is calculated using the Green function method. The system is described by a Hamiltonian with local Coulomb interactions represented in a tight binding basis composed by two orbitals per site. The electronic correlation is treated in the CPA approximation. To calculate the configurational average for this structural disordered system a diagrammatic scheme is developed. It represents an extension of the Matsubara and Toyozawa method for the case of two hybridized bands in the presence of electronic correlation. The excited levels show to play a crutial role in the undestanding of the metal-non metal transition. This work represents an improvement of a previous result. The particular case of Si : P is analyzed. (author) [pt

The role of the excited impurity levels on the metal-non metal transition

International Nuclear Information System (INIS)

Silva, M.S.F. da; Makler, S.S.; Anda, E.V.

1983-01-01

The electronic density of states for the impurity bands in doped semiconductors is calculated using the Green function method. The system is described by a Hamiltonian with local Coulomb interactions represented in a tight binding basis composed by two orbitals per site. The electronic correlation is treated in the CPA approximation. To calculate the configurational average for this structural disordered system a diagrammatic scheme is developed. It represents an extension of the Matsubara and Toyozawa method for the case of two hybridized bands in the presence of electronic correlation. The excited levels shown to play a crutial role in the understanding of the metal-non metal transition. This work represents an improvement of a previous result. The particular case of Si:P is analyzed. (Author) [pt

Anomalous electron doping independent two-dimensional superconductivity

Science.gov (United States)

Zhou, Wei; Xing, Xiangzhuo; Zhao, Haijun; Feng, Jiajia; Pan, Yongqiang; Zhou, Nan; Zhang, Yufeng; Qian, Bin; Shi, Zhixiang

2017-07-01

Transition metal (Co and Ni) co-doping effects are investigated on an underdoped Ca0.94La0.06Fe2As2 compound. It is discovered that electron doping from substituting Fe with transition metal (TM = Co, Ni) can trigger high-{T}{{c}} superconductivity around 35 K, which emerges abruptly before the total suppression of the innate spin-density-wave/anti-ferromagnetism (SDW/AFM) state. Remarkably, the critical temperature for the high-{T}{{c}} superconductivity remains constant against a wide range of TM doping levels. And the net electron doping density dependence of the superconducting {T}{{c}} based on the rigid band model can be nicely scaled into a single curve for Co and Ni substitutions, in stark contrast to the case of Ba(Fe1-x TM x )2As2. This carrier density independent superconductivity and the unusual scaling behavior are presumably resulted from the interface superconductivity based on the similarity with the interface superconductivity in a La2-x Sr x CuO4-La2CuO4 bilayer. Evidence of the two-dimensional character of the superfluid by angle-resolved magneto-resistance measurements can further strengthen the interface nature of the high-{T}{{c}} superconductivity.

Impurity-defect induced noncentrosymmetricity in nonlinear optical processes

International Nuclear Information System (INIS)

Miah, M. Idrish

2009-01-01

Noncentrosymmetric nanosize-material processes in cadmium iodide are formed by doping it with the impurity copper. The noncentrosymmetricity in the processes are probed by the observation of the second-order optical susceptibility χ ijk (2) . The value of χ ijk (2) is found to depend fashionably on the impurity content of the nanomaterials. The results also show that a significant enhancement in the noncentrosymmetric response is achieved in nanomaterials with reduced sizes and at low temperatures.

Impact of potassium doping on the electronic structure of tetracene and pentacene: An electron energy-loss study

Energy Technology Data Exchange (ETDEWEB)

Roth, Friedrich, E-mail: Friedrich.Roth@cfel.de [Center for Free-Electron Laser Science / DESY, Notkestraße 85, D-22607 Hamburg (Germany); Knupfer, Martin, E-mail: M.Knupfer@ifw-dresden.de [IFW Dresden, P.O. Box 270116, D-01171 Dresden (Germany)

2015-10-21

We report the doping induced changes of the electronic structure of tetracene and pentacene probed by electron energy-loss spectroscopy in transmission. A comparison between the dynamic response of undoped and potassium-intercalated tetracene and pentacene emphasizes the appearance of a new excitation feature in the former gap upon potassium addition. Interestingly, the momentum dependency of this new excitation shows a negative dispersion. Moreover, the analysis of the C 1s and K 2p core-level excitation results in a significantly lower doping level compared to potassium doped picene, a recently discovered superconductor. Therefore, the present electronic structure investigations open a new pathway to better understand the exceptional differences between acenes and phenacene and their divergent behavior upon alkali doping.

Impurity trapped excitons under high hydrostatic pressure

Science.gov (United States)

Grinberg, Marek

2013-09-01

Paper summarizes the results on pressure effect on energies of the 4fn → 4fn and 4fn-15d1 → 4fn transitions as well as influence of pressure on anomalous luminescence in Lnα+ doped oxides and fluorides. A model of impurity trapped exciton (ITE) was developed. Two types of ITE were considered. The first where a hole is localized at the Lnα+ ion (creation of Ln(α+1)+) and an electron is attracted by Coulomb potential at Rydberg-like states and the second where an electron captured at the Lnα+ ion (creation of Ln(α-1)+) and a hole is attracted by Coulomb potential at Rydberg-like states. Paper presents detailed analysis of nonlinear changes of energy of anomalous luminescence of BaxSr1-xF2:Eu2+ (x > 0.3) and LiBaF3:Eu2+, and relate them to ITE-4f65d1 states mixing.

Doping Phosphorene with Holes and Electrons through Molecular Charge Transfer.

Science.gov (United States)

Vishnoi, Pratap; Rajesh, S; Manjunatha, S; Bandyopadhyay, Arkamita; Barua, Manaswee; Pati, Swapan K; Rao, C N R

2017-11-03

An important aspect of phosphorene, the novel two-dimensional semiconductor, is whether holes and electrons can both be doped in this material. Some reports found that only electrons can be preferentially doped into phosphorene. There are some theoretical calculations showing charge-transfer interaction with both tetrathiafulvalene (TTF) and tetracyanoethylene (TCNE). We have carried out an investigation of chemical doping of phosphorene by a variety of electron donor and acceptor molecules, employing both experiment and theory, Raman scattering being a crucial aspect of the study. We find that both electron acceptors and donors interact with phosphorene by charge-transfer, with the acceptors having more marked effects. All the three Raman bands of phosphorene soften and exhibit band broadening on interaction with both donor and acceptor molecules. First-principles calculations establish the occurrence of charge-transfer between phosphorene with donors as well as acceptors. The absence of electron-hole asymmetry is noteworthy. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Magnetic exchange interactions in Mn doped ZnSnAs{sub 2} chalcopyrite

Energy Technology Data Exchange (ETDEWEB)

Bouhani-Benziane, H.; Sahnoun, O. [Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara (Algeria); Sahnoun, M., E-mail: sahnoun_cum@yahoo.fr [Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara (Algeria); Department of Chemistry, University of Fribourg (Switzerland); Driz, M. [Laboratoire de Sciences des Matériaux (LSM), University of Sidi Bel Abbes (Algeria); Daul, C. [Department of Chemistry, University of Fribourg (Switzerland)

2015-12-15

Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs{sub 2} chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As expected, Mn is found to be a source of holes and localized magnetic moments of about 4 µ{sub B} per Mn atom are calculated which are sufficiently large. The defect calculations are firstly performed by replacing a single cation (namely Zn and Sn) with a single Mn atom in the pure chalcopyrite ZnSnAs{sub 2} supercell, and their corresponding formation energies show that the substitution of a Sn atom (rather than Zn) by Mn is strongly favored. Thereafter, a comparison of total energy differences between ferromagnetic (FM) and antiferromagnetic (AFM) are given. Surprisingly, the exchange interaction between a Mn pairs is found to oscillate with the distance between them. Consequently, the AFM alignment is energetically favored in Mn-doped ZnSnAs{sub 2} compounds, except for low impurity concentration associated with lower distances between neighboring Mn impurities, in this case the stabilization of FM increases. Moreover, the ferromagnetic alignment in the Mn-doped ZnSnAs{sub 2} systems behaves half-metallic; the valence band for majority spin orientation is partially filled while there is a gap in the density of states for the minority spin orientation. This semiconducting gap of ~1 eV opened up in the minority channel and is due to the large bonding–antibonding splitting from the p–d hybridization. Our findings suggest that the Mn-doped ZnSnAs{sub 2} chalcopyrites could be a different class of ferromagnetic semiconductors. - Highlights: • ab initio calculations were performed on Mn doped ZnSnAs{sub 2} chalcopyrite. • Substitution of a Sn atom (rather than Zn) by Mn

Isotope effects of trapped electron modes in the presence of impurities in tokamak plasmas

Science.gov (United States)

Shen, Yong; Dong, J. Q.; Sun, A. P.; Qu, H. P.; Lu, G. M.; He, Z. X.; He, H. D.; Wang, L. F.

2016-04-01

The trapped electron modes (TEMs) are numerically investigated in toroidal magnetized hydrogen, deuterium and tritium plasmas, taking into account the effects of impurity ions such as carbon, oxygen, helium, tungsten and others with positive and negative density gradients with the rigorous integral eigenmode equation. The effects of impurity ions on TEMs are investigated in detail. It is shown that impurity ions have substantially-destabilizing (stabilizing) effects on TEMs in isotope plasmas for {{L}ez}\\equiv {{L}ne}/{{L}nz}>0 (TEM turbulences in hydrogenic isotope plasmas with and without impurities are performed. The relations between the maximum growth rate of the TEMs with respect to the poloidal wave number and the ion mass number are given in the presence of the impurity ions. The results demonstrate that the maximum growth rates scale as {γ\\max}\\propto Mi-0.5 in pure hydrogenic plasmas. The scale depends on the sign of its density gradient and charge number when there is a second species of (impurity) ions. When impurity ions have density profiles peaking inwardly (i.e. {{L}ez}\\equiv {{L}ne}/{{L}nz}>0 ), the scaling also depends on ITG parameter {ηi} . The maximum growth rates scale as {γ\\max}\\propto M\\text{eff}-0.5 for the case without ITG ({ηi}=0 ) or the ITG parameter is positive ({ηi}>0 ) but the impurity ion charge number is low (Z≤slant 5.0 ). However, when {ηi}>0 and the impurity ion charge number is moderate (Z=6.0-8.0 ), the scaling law is found as {γ\\max}\\propto M\\text{eff}-1.0 . Here, Z is impurity ion charge number, and the effective mass number, {{M}\\text{eff}}=≤ft(1-{{f}z}\\right){{M}i}+{{f}z}{{M}z} , with {{M}i} and {{M}Z} being the mass numbers of the hydrogenic and impurity ions, respectively, and {{f}z}=Z{{n}0z}/{{n}0e} being the charge concentration of impurity ions. In addition, with regard to the case of {{L}ez}<0 , the maximum growth rate scaling is {γ\\max}\\propto Mi-0.5 . The possible relations of the results

Electronic structure of light impurities in α-Fe and V

International Nuclear Information System (INIS)

Gong Xingao; Zeng Zhi; Zheng Wingqi

1987-07-01

The electronic structure of α-Fe and V with hydrogen and carbon as impurities is calculated using the embedded cluster models in the framework of self-consistent local density theory. The results obtained reveal that the charge transfer between the H atom and the host atom is small, but the magnetic moments of neighbouring Fe atoms are reduced. The total energy implies that hydrogen in α-Fe is more easily found to occupy the octahedral interstitial site. On the other hand, there is a charge transfer between the C atom and the host atoms. The distance between the carbon and the nearest neighbour iron atoms is 23% elongated. The interaction between the hydrogen and the carbon impurities was studied using a set of clusters of Fe 10 CH in which the atoms were located in five kinds of configuration. The energy of clusters with hydrogen on octahedral interstitial site is lower than that on the tetrahedral interstitial site. (author). 10 refs, 6 figs, 2 tabs

Structural, Optical, and Electronic Characterization of Fe-Doped Alumina Nanoparticles

Science.gov (United States)

Heiba, Zein K.; Mohamed, Mohamed Bakr; Wahba, Adel Maher; Imam, N. G.

2018-01-01

The effects of iron doping on the structural, optical, and electronic properties of doped alumina have been studied. Single-phase iron-doped alumina Al2- x Fe x O3 ( x = 0.00 to 0.30) nanoparticles were synthesized via citrate-precursor method. Formation of single-phase hexagonal corundum structure with no other separate phases was demonstrated by x-ray diffraction (XRD) analysis and Fourier-transform infrared spectroscopy. The effects of iron doping on the α-Al2O3 structural parameters, viz. atomic coordinates, lattice parameters, crystallite size, and microstrain, were estimated from XRD data by applying the Rietveld profile fitting method. Transmission electron microscopy further confirmed the nanosize nature of the prepared samples with size ranging from 12 nm to 83 nm. The electronic band structure was investigated using density functional theory calculations to explain the decrease in the energy gap of Al2- x Fe x O3 as the amount of Fe was increased. The colored emission peaks in the visible region (blue, red, violet) of the electromagnetic spectrum obtained for the Fe-doped α-Al2O3 nanoparticles suggest their potential application as ceramic nanopigments.

Electron trap annealing in neutron transmutation doped silicon

DEFF Research Database (Denmark)

Guldberg, J.

1977-01-01

Silicon doped by neutron transmutation to 1.2×1014 phosphorus atoms/cm3 was investigated with deep level transient spectroscopy using evaporated Au/n-Si diodes. Seven bulk electron traps were identified which appear after 30 min N2 anneal at temperatures between 425 and 725 °C. Five of these anne......Silicon doped by neutron transmutation to 1.2×1014 phosphorus atoms/cm3 was investigated with deep level transient spectroscopy using evaporated Au/n-Si diodes. Seven bulk electron traps were identified which appear after 30 min N2 anneal at temperatures between 425 and 725 °C. Five...

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

International Nuclear Information System (INIS)

García-Cervantes, H.; Rodríguez-Vargas, I.

2014-01-01

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n 2DA and n 2DB , and the same well width. The Thomas-Fermi approximation, the semi-empirical sp 3 s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

Energy Technology Data Exchange (ETDEWEB)

García-Cervantes, H.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Con Paseo La Bufa S/N, 98060 Zacatecas, Zac. (Mexico)

2014-05-15

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n{sub 2DA} and n{sub 2DB}, and the same well width. The Thomas-Fermi approximation, the semi-empirical sp{sub 3}s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures.

Nonplasmonic Hot-Electron Photocurrents from Mn-Doped Quantum Dots in Photoelectrochemical Cells.

Science.gov (United States)

Dong, Yitong; Rossi, Daniel; Parobek, David; Son, Dong Hee

2016-03-03

We report the measurement of the hot-electron current in a photoelectrochemical cell constructed from a glass/ITO/Al2 O3 (ITO=indium tin oxide) electrode coated with Mn-doped quantum dots, where hot electrons with a large excess kinetic energy were produced through upconversion of the excitons into hot electron hole pairs under photoexcitation at 3 eV. In our recent study (J. Am. Chem. Soc. 2015, 137, 5549), we demonstrated the generation of hot electrons in Mn-doped II-VI semiconductor quantum dots and their usefulness in photocatalytic H2 production reaction, taking advantage of the more efficient charge transfer of hot electrons compared with band-edge electrons. Here, we show that hot electrons produced in Mn-doped CdS/ZnS quantum dots possess sufficient kinetic energy to overcome the energy barrier from a 5.4-7.5 nm thick Al2 O3 layer producing a hot-electron current in photoelectrochemical cell. This work demonstrates the possibility of harvesting hot electrons not only at the interface of the doped quantum dot surface, but also far away from it, thus taking advantage of the capability of hot electrons for long-range electron transfer across a thick energy barrier. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Impurity-defect induced noncentrosymmetricity in nonlinear optical processes

Energy Technology Data Exchange (ETDEWEB)

Miah, M. Idrish, E-mail: m.miah@griffith.edu.au [Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Brisbane, QLD 4111 (Australia); School of Biomolecular and Physical Sciences, Griffith University, Nathan, Brisbane, QLD 4111 (Australia); Department of Physics, University of Chittagong, Chittagong 4331 (Bangladesh)

2009-12-15

Noncentrosymmetric nanosize-material processes in cadmium iodide are formed by doping it with the impurity copper. The noncentrosymmetricity in the processes are probed by the observation of the second-order optical susceptibility {chi}{sub ijk}{sup (2)}. The value of {chi}{sub ijk}{sup (2)} is found to depend fashionably on the impurity content of the nanomaterials. The results also show that a significant enhancement in the noncentrosymmetric response is achieved in nanomaterials with reduced sizes and at low temperatures.

Synthesis and characterization of p-type boron-doped IIb diamond large single crystals

International Nuclear Information System (INIS)

Li Shang-Sheng; Li Xiao-Lei; Su Tai-Chao; Jia Xiao-Peng; Ma Hong-An; Huang Guo-Feng; Li Yong

2011-01-01

High-quality p-type boron-doped IIb diamond large single crystals are successfully synthesized by the temperature gradient method in a china-type cubic anvil high-pressure apparatus at about 5.5 GPa and 1600 K. The morphologies and surface textures of the synthetic diamond crystals with different boron additive quantities are characterized by using an optical microscope and a scanning electron microscope respectively. The impurities of nitrogen and boron in diamonds are detected by micro Fourier transform infrared technique. The electrical properties including resistivities, Hall coefficients, Hall mobilities and carrier densities of the synthesized samples are measured by a four-point probe and the Hall effect method. The results show that large p-type boron-doped diamond single crystals with few nitrogen impurities have been synthesized. With the increase of quantity of additive boron, some high-index crystal faces such as {113} gradually disappear, and some stripes and triangle pits occur on the crystal surface. This work is helpful for the further research and application of boron-doped semiconductor diamond. (cross-disciplinary physics and related areas of science and technology)

Magnetic Properties of Electron-Doped LaCoO3

Science.gov (United States)

Tomiyasu, Keisuke; Sato, Mika; Koyama, Shun-Ichi; Nojima, Tsutomu; Kajimoto, Ryoichi; Ji, Sungdae; Iwasa, Kazuaki

2017-09-01

We studied electron-doped LaCo1 - yTey6 + O3 by magnetization measurements and neutron scattering. The effective Bohr magneton, estimated by Curie-Weiss fitting around room temperature, is independent of y. This suggests that magnetic Co3+(HS), not nonmagnetic Co3+(LS), is mainly replaced by doped magnetic Co2+(HS). At the lowest temperatures, a Brillouin-function-like saturating behavior persists in the magnetization curves even in the high-y samples, and neither a clear magnetic reflection nor magnetic dispersion is observed by neutron scattering. These findings indicate that the magnetic correlation is very weak, in contrast to the well-known hole-doped LaCoO3 accompanied by a drastic transition to a ferromagnetic metal. However, we also found that the low-y samples exhibit nonnegligible enhancement of the saturated magnetization by ˜2μB per a doped electron. All these characteristics are discussed in the light of the activation and inactivation of a spin-state blockade.

Thermoluminescence of LiNaSo4: TI after exposure to radiation doses from electrons of different energies

International Nuclear Information System (INIS)

El-Kolaly, M.A.

2002-01-01

Lithium sodium sulphate doped by rare impurities (LiNaSO 4 : TI) has been locally prepared. Its Thermoluminescence properties (TL) have been performed from room temperature up to 300 degree C. The used heating rate was 5 degree C/sec. The samples were irradiated by electrons of different energies (5, 7, 9 and 13 MeV.). These samples were exposed to different duration to attain different radiation doses. It has been observed that the glow curves are consisted of four glow peaks at 75, 125, 225 and 250 degree C respectively. The first peak showed a linear dependence with electron radiation doses and can be used in radiation measurement. The irradiated impurities LiNaSO 4 : TI with energies higher than 5 MeV showed no appreciable change in the TL peak height. The obtained results will explore the probability of using such system (double sulphates doped by rare earth impurities) in the field of radiation measurements

Electrical conductivity enhancement by boron-doping in diamond using first principle calculations

Science.gov (United States)

Ullah, Mahtab; Ahmed, Ejaz; Hussain, Fayyaz; Rana, Anwar Manzoor; Raza, Rizwan

2015-04-01

Boron doping in diamond plays a vital role in enhancing electrical conductivity of diamond by making it a semiconductor, a conductor or even a superconductor. To elucidate this fact, partial and total density of states has been determined as a function of B-content in diamond. Moreover, the orbital charge distributions, B-C bond lengths and their population have been studied for B-doping in pristine diamond thin films by applying density functional theory (DFT). These parameters have been found to be influenced by the addition of different percentages of boron atoms in diamond. The electronic density of states, B-C bond situations as well as variations in electrical conductivities of diamond films with different boron content and determination of some relationship between these parameters were the basic tasks of this study. Diamond with high boron concentration (∼5.88% B-atoms) showed maximum splitting of energy bands (caused by acceptor impurity states) at the Fermi level which resulted in the enhancement of electron/ion conductivities. Because B atoms either substitute carbon atoms and/or assemble at grain boundaries (interstitial sites) inducing impurity levels close to the top of the valence band. At very high B-concentration, impurity states combine to form an impurity band which accesses the top of the valence band yielding metal like conductivity. Moreover, bond length and charge distributions are found to decrease with increase in boron percentage in diamond. It is noted that charge distribution decreased from +1.89 to -1.90 eV whereas bond length reduced by 0.04 Å with increasing boron content in diamond films. These theoretical results support our earlier experimental findings on B-doped diamond polycrystalline films which depict that the addition of boron atoms to diamond films gives a sudden fall in resistivity even up to 105 Ω cm making it a good semiconductor for its applications in electrical devices.

Characteristic of doping and diffusion of heavily doped n and p type InP and InGaAs epitaxial layers grown by metal organic chemical vapor deposition

International Nuclear Information System (INIS)

Pinzone, C.J.; Dupuis, R.D.; Ha, N.T.; Luftman, H.S.; Gerrard, N.D.

1990-01-01

Electronic and photonic device applications of the InGaAs/InP materials system often require the growth of epitaxial material doped to or near the solubility limit of the impurity in the host material. These requirements present an extreme challenge for the crystal grower. To produce devices with abrupt dopant profiles, preserve the junction during subsequent growth, and retain a high degree of crystalline perfection, it is necessary to understand the limits of dopant incorporation and the behavior of the impurity in the material. In this study, N-type doping above 10 19 cm -3 has been achieved in InP and InGaAs using Sn as a dopant. P-type Zn doping at these levels has also been achieved in these materials but p type activation above ∼3 x 10 18 cm -3 in InP has not been seen. All materials were grown by the metalorganic chemical vapor deposition (MOCVD) crystal growth technique. Effective diffusion coefficients have been measured for Zn and Sn in both materials from analysis of secondary ion mass spectra (SIMS) of specially grown and annealed samples

Impurity effects in superconducting UPt3

International Nuclear Information System (INIS)

Aronson, M.C.; Vorenkamp, T.; Koziol, Z.; de Visser, A.; Bakker, K.; Franse, J.J.M.; Smith, J.L.

1991-01-01

Superconducting UPt 3 is characterized by a novel and complex magnetic field-temperature phase diagram, with two superconducting transitions at T c1 and T c2 in zero field. We have studied the effects of Pd and Y impurities on the zero field superconducting properties of UPt 3 . Resistance measurements show that both dopants increase the residual resistivity and decrease the spin fluctuation temperature in the normal state. T c1 is depressed by both dopants, but more effectively by Pd. |T c1 - T c2 | is essentially unaffected by Y doping, but increases dramatically with Pd doping

Moessbauer Studies of Implanted Impurities in Solids

CERN Multimedia

2002-01-01

Moessbauer studies were performed on implanted radioactive impurities in semiconductors and metals. Radioactive isotopes (from the ISOLDE facility) decaying to a Moessbauer isotope were utilized to investigate electronic and vibrational properties of impurities and impurity-defect structures. This information is inferred from the measured impurity hyperfine interactions and Debye-Waller factor. In semiconductors isoelectronic, shallow and deep level impurities have been implanted. Complex impurity defects have been produced by the implantation process (correlated damage) or by recoil effects from the nuclear decay in both semiconductors and metals. Annealing mechanisms of the defects have been studied. \\\\ \\\\ In silicon amorphised implanted layers have been recrystallized epitaxially by rapid-thermal-annealing techniques yielding highly supersaturated, electrically-active donor concentrations. Their dissolution and migration mechanisms have been investigated in detail. The electronic configuration of Sb donors...

Patterns induced by magnetic impurities in d-wave superconductors

International Nuclear Information System (INIS)

Zuo Xianjun; Gong Changde; Zhou Yuan

2010-01-01

We investigate the modulated patterns induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping based on the t-t ' -U-V model. Modulated checkerboard patterns with periodicity of eight or four lattice constants (8a or 4a) in the spin-, charge- and DSC orders are observed. Moreover, the checkerboard modulation in the spin order appear to be robust against parameter changes, which is consistent with neutron-scattering experiments. For the two-impurity case, a modulated stripe-like spin order with periodicity 8a is induced, which coexists with the DSC order. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

Patterns induced by magnetic impurities in d-wave superconductors

Science.gov (United States)

Zuo, Xian-Jun; Gong, Chang-De; Zhou, Yuan

2010-07-01

We investigate the modulated patterns induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping based on the t-t-U-V model. Modulated checkerboard patterns with periodicity of eight or four lattice constants (8 a or 4 a) in the spin-, charge- and DSC orders are observed. Moreover, the checkerboard modulation in the spin order appear to be robust against parameter changes, which is consistent with neutron-scattering experiments. For the two-impurity case, a modulated stripe-like spin order with periodicity 8 a is induced, which coexists with the DSC order. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

KAUST Repository

Kanoun, Mohammed; Goumri-Said, Souraya; Schwingenschlö gl, Udo; Manchon, Aurelien

2012-01-01

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

KAUST Repository

Kanoun, Mohammed

2012-04-01

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

Comparison of Sn-doped and nonstoichiometric vertical-Bridgman-grown crystals of the topological insulator Bi2Te2Se

International Nuclear Information System (INIS)

Kushwaha, S. K.; Gibson, Q. D.; Cava, R. J.; Xiong, J.; Ong, N. P.; Pletikosic, I.; Weber, A. P.; Fedorov, A. V.; Valla, T.

2014-01-01

A comparative study of the properties of topological insulator Bi 2 Te 2 Se (BTS) crystals grown by the vertical Bridgeman method is described. Two defect mechanisms that create acceptor impurities to compensate for the native n-type carriers are compared: Bi excess, and light Sn doping. Both methods yield low carrier concentrations and an n-p crossover over the length of the grown crystal boules, but lower carrier concentrations and higher resistivities are obtained for the Sn-doped crystals, which reach carrier concentrations as low as 8 × 10 14  cm −3 . Further, the temperature dependent resistivities for the Sn-doped crystals display strongly activated behavior at high temperatures, with a characteristic energy of half the bulk band gap. The (001) cleaved Sn-doped BTS crystals display high quality Shubnikov de Haas (SdH) quantum oscillations due to the topological surface state electrons. Angle resolved photoelectron spectroscopy (ARPES) characterization shows that the Fermi energy (E F ) for the Sn-doped crystals falls cleanly in the surface states with no interference from the bulk bands, which the Dirac point for the surface states lies approximately 60 meV below the top of the bulk valence band maximum, and allows for a determination of the bulk and surface state carrier concentrations as a function of Energy near E F . Electronic structure calculations that compare Bi excess and Sn dopants in BTS demonstrate that Sn acts as a special impurity, with a localized impurity band that acts as a charge buffer occurring inside the bulk band gap. We propose that the special resonant level character of Sn in BTS gives rise to the exceptionally low carrier concentrations and activated resistivities observed

Tuning the Electrical and Thermal Conductivities of Thermoelectric Oxides through Impurity Doping

Science.gov (United States)

Torres Arango, Maria A.

Waste heat and thermal gradients available at power plants can be harvested to power wireless networks and sensors by using thermoelectric (TE) generators that directly transform temperature differentials into electrical power. Oxide materials are promising for TE applications in harsh industrial environments for waste heat recovery at high temperatures in air, because they are lightweight, cheaply produced, highly efficient, and stable at high temperatures in air. Ca3Co4O9(CCO) with layered structure is a promising p-type thermoelectric oxide with extrapolated ZT value of 0.87 in single crystal form [1]. However the ZT values for the polycrystalline ceramics remain low of ˜0.1-0.3. In this research, nanostructure engineering approaches including doping and addition of nanoinclusions were applied to the polycrystalline CCO ceramic to improve the energy conversion efficiency. Polycrystalline CCO samples with various Bi doping levels were prepared through the sol-gel chemical route synthesis of powders, pressing and sintering of the pellets. Microstructure features of Bi doped ceramic bulk samples such as porosity, development of crystal texture, grain boundary dislocations and segregation of Bi dopants at various grain boundaries are investigated from microns to atomic scale. The results of the present study show that the Bi-doping is affecting both the electrical conductivity and thermal conductivity simultaneously, and the optimum Bi doping level is strongly correlated with the microstructure and the processing conditions of the ceramic samples. At the optimum doping level and processing conditions of the ceramic samples, the Bi substitution of Ca results in the increase of the electrical conductivity, decrease of the thermal conductivity, and improvement of the crystal texture. The atomic resolution Scanning Transmission Electron Microscopy (STEM) Z-contrast imaging and the chemistry analysis also reveal the Bi-segregation at grain boundaries of CCO

Effect of doping on the electron transport in polyfluorene

Energy Technology Data Exchange (ETDEWEB)

Bajpai, Manisha, E-mail: mansa83@gmail.com [Soft Materials Research Laboratory, Centre of Material Sciences, Institute of Interdisciplinary Studies, University of Allahabad, Allahabad, 211002 (India); Department of Physics, Banaras Hindu University, Varanasi-221005 (India); Srivastava, Ritu [Physics for Energy Harvesting Division, National Physical Laboratory (Council of Scientific and Industrial Research), Dr K. S. Krishnan Road, New Delhi 110012 (India); Dhar, Ravindra [Soft Materials Research Laboratory, Centre of Material Sciences, Institute of Interdisciplinary Studies, University of Allahabad, Allahabad, 211002 (India); Tiwari, R. S. [Department of Physics, Banaras Hindu University, Varanasi-221005 (India)

2016-05-06

In this paper, electron transport of pure and DMC doped polyfluorne (PF) films have been studied at various doping concentrations. Pure films show space charge limited conduction with field and temperature dependent mobility. The J–V characteristics of doped PF were ohmic at low voltages due to thermally released carriers from dopant states. At higher voltages the current density increases nonlinearly due to field dependent mobility and carrier concentration thereby filling of tail states of HOMO of the host. The conductivity of doped films were analyzed using the Unified Gaussian Disorder Model (UGDM). The carrier concentration obtained from the fitting show a non-linear dependence on doping concentration which may be due to a combined effect of thermally activated carrier generation and increased carrier mobility.

Effects of Nb impurity on orthorhombic PbZrO3 crystals

International Nuclear Information System (INIS)

Rivera, Richard; Stashans, Arvids

2008-01-01

A study of Nb doping in lead zirconate (PbZrO 3 ) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations.

Striped morphologies induced by magnetic impurities in d-wave superconductors

International Nuclear Information System (INIS)

Zuo Xianjun

2011-01-01

Research Highlights: → We investigate striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs). → For the single-impurity and two-impurity cases, modulated checkerboard pattern and stripe-like structures are induced. → When more magnetic impurities are inserted, more complex modulated structures could be induced, including rectilinear and right-angled stripes and quantum-corral-like structures. → Impurities could induce complex striped morphologies in DSCs. - Abstract: We study striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping by self-consistently solving the Bogoliubov-de Gennes equations based on the t - t' - U - V model. For the single-impurity case, it is found that the stable ground state is a modulated checkerboard pattern. For the two-impurity case, the stripe-like structures in order parameters are induced due to the impurity-pinning effect. The modulations of DSC and charge orders share the same period of four lattice constants (4a), which is half the period of modulations in the coexisting spin order. Interestingly, when three or more impurities are inserted, the impurities could induce more complex striped morphologies due to quantum interference. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO 2 from First-Principles Calculations

KAUST Repository

Harb, Moussab; Sautet, P.; Raybaud, P.

2011-01-01

unambiguously that the diamagnetic TiO(2-3x)N2x system exhibits the enhanced optical absorption in N-doped TiO2 under visible-light irradiation. Electronic analysis further reveals a band gap narrowing of 0.6 eV induced by delocalized impurity states located

Electron field emission from boron doped microcrystalline diamond

International Nuclear Information System (INIS)

Roos, M.; Baranauskas, V.; Fontana, M.; Ceragioli, H.J.; Peterlevitz, A.C.; Mallik, K.; Degasperi, F.T.

2007-01-01

Field emission properties of hot filament chemical vapor deposited boron doped polycrystalline diamond have been studied. Doping level (N B ) of different samples has been varied by the B/C concentration in the gas feed during the growth process and doping saturation has been observed for high B/C ratios. Threshold field (E th ) for electron emission as function of B/C concentration has been measured, and the influences of grain boundaries, doping level and surface morphology on field emission properties have been investigated. Carrier transport through conductive grains and local emission properties of surface sites have been figured out to be two independent limiting effects in respect of field emission. Emitter current densities of 500 nA cm -2 were obtained using electric fields less than 8 V/μm

Magnetoresistance and Curie temperature of GaAs semiconductor doped with Mn ions

International Nuclear Information System (INIS)

Yalishev, V.Sh.

2006-02-01

Key words: diluted magnetic semiconductors, magnetoresistance, ferromagnetism, ionic implantation, molecular-beam epitaxy, magnetic clusters, Curie temperature. Subjects of the inquiry: Diluted magnetic semiconductor GaAs:Mn. Aim of the inquiry: determination of the possibility of the increase of Curie temperature in diluted magnetic semiconductors based on GaAs doped with Mn magnetic impurity. Method of inquiry: superconducting quantum interference device (SQUID), Hall effect, magnetoresistance, atomic and magnetic force microscopes. The results achieved and their novelty: 1. The effect of the additional doping of Ga 0,965 Mn 0,035 As magnetic epitaxial layers by nonmagnetic impurity of Be on on the Curie temperature was revealed. 2. The exchange interaction energy in the investigated Ga 0,965 Mn 0,035 As materials was determined by the means of the magnetic impurity dispersion model from the temperature dependence of the resistivity measurements. 3. The effect of magnetic clusters dimensions and illumination on the magnetoresistance of GaAs materials containing nano-dimensional magnetic clusters was studied for the first time. Practical value: Calculated energy of the exchange interaction between local electrons of magnetic ions and free holes in Ga 1-x Mn x As magnetic semiconductors permitted to evaluate the theoretical meaning of Curie temperature depending on concentration of free holes and to compare it with experimental data. Sphere of usage: micro- and nano-electronics, solid state physics, physics of semiconductors, magnetic materials physics, spin-polarized current sources. (author)

Electronic and magnetic properties of nonmetal atoms doped blue phosphorene: First-principles study

Energy Technology Data Exchange (ETDEWEB)

Zheng, Huiling; Yang, Hui [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Wang, Hongxia [College of Mathematics, Physics and Information Science, Zhejiang Ocean University, Zhoushan 316000 (China); Du, Xiaobo [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Yan, Yu, E-mail: yanyu@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China)

2016-06-15

Using first-principles calculations, we study the geometrical structure, electronic structure and magnetic properties of substitutionally doped blue phosphorene with a series of nonmetallic atoms, including F, Cl, B, N, C, Si and O. The calculated formation energies and molecular dynamics simulations indicate that F, Cl, B, N, C, Si and O doped blue phosphorene are stable. Moreover, the substitutional doping of F, Cl, B and N cannot induce the magnetism in blue phosphorene due to the saturation or pairing of the valence electron of dopant and its neighboring P atoms. In contrast, ground states of C, Si and O doped blue phosphorene are spin-polarized and the magnetic moments induced by a doping atom are all 1.0 μ{sub B}, which is attributed to the appearance of an unpaired valence electron of C and Si and the formation of a nonbonding 3p electron of a neighboring P atom around O. Furthermore, the magnetic coupling between the moments induced by two C, Si and O are found to be long-range anti-ferromagnetic and the origin of the coupling can be attributed to the p–p hybridization interaction involving polarized electrons. - Highlights: • F, Cl, B, N, C, Si and O doped blue phosphorene are stable. • Substitutional doping of C, Si and O can produce the magnetism in blue phosphorene. • Magnetic coupling between two C, Si and O is long-range anti-ferromagnetic.

Influence of complex impurity centres on radiation damage in wide-gap metal oxides

Energy Technology Data Exchange (ETDEWEB)

Lushchik, A., E-mail: aleksandr.lushchik@ut.ee [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Lushchik, Ch. [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Popov, A.I. [Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga LV-1063 (Latvia); Schwartz, K. [GSI Helmholtzzentrum für Schwerionenforschung (GSI), Planckstr. 1, 64291 Darmstadt (Germany); Shablonin, E.; Vasil’chenko, E. [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia)

2016-05-01

Different mechanisms of radiation damage of wide-gap metal oxides as well as a dual influence of impurity ions on the efficiency of radiation damage have been considered on the example of binary ionic MgO and complex ionic–covalent Lu{sub 3}Al{sub 5}O{sub 12} single crystals. Particular emphasis has been placed on irradiation with ∼2 GeV heavy ions ({sup 197}Au, {sup 209}Bi, {sup 238}U, fluence of 10{sup 12} ions/cm{sup 2}) providing extremely high density of electronic excitations within ion tracks. Besides knock-out mechanism for Frenkel pair formation, the additional mechanism through the collapse of mobile discrete breathers at certain lattice places (e.g., complex impurity centres) leads to the creation of complex defects that involve a large number of host atoms. The experimental manifestations of the radiation creation of intrinsic and impurity antisite defects (Lu|{sub Al} or Ce|{sub Al} – a heavy ion in a wrong cation site) have been detected in LuAG and LuAG:Ce{sup 3+} single crystals. Light doping of LuAG causes a small enhancement of radiation resistance, while pair impurity centres (for instance, Ce|{sub Lu}–Ce|{sub Al} or Cr{sup 3+}–Cr{sup 3+} in MgO) are formed with a rise of impurity concentration. These complex impurity centres as well as radiation-induced intrinsic antisite defects (Lu|{sub Al} strongly interacting with Lu in a regular site) tentatively serve as the places for breathers collapse, thus decreasing the material resistance against dense irradiation.

Ga vacancy induced ferromagnetism enhancement and electronic structures of RE-doped GaN

International Nuclear Information System (INIS)

Zhong Guohua; Zhang Kang; He Fan; Ma Xuhang; Lu Lanlan; Liu Zhuang; Yang Chunlei

2012-01-01

Because of their possible applications in spintronic and optoelectronic devices, GaN dilute magnetic semiconductors (DMSs) doped by rare-earth (RE) elements have attracted much attention since the high Curie temperature was obtained in RE-doped GaN DMSs and a colossal magnetic moment was observed in the Gd-doped GaN thin film. We have systemically studied the GaN DMSs doped by RE elements (La, Ce-Yb) using the full-potential linearized augmented plane wave method within the framework of density functional theory and adding the considerations of the electronic correlation and the spin-orbital coupling effects. We have studied the electronic structures of DMSs, especially for the contribution from f electrons. The origin of magnetism, magnetic interaction and the possible mechanism of the colossal magnetic moment were explored. We found that, for materials containing f electrons, electronic correlation was usually strong and the spin-orbital coupling was sometimes crucial in determining the magnetic ground state. It was found that GaN doped by La was non-magnetic. GaN doped by Ce, Nd, Pm, Eu, Gd, Tb and Tm are stabilized at antiferromagnetic phase, while GaN doped by other RE elements show strong ferromagnetism which is suitable materials for spintronic devices. Moreover, we have identified that the observed large enhancement of magnetic moment in GaN is mainly caused by Ga vacancies (3.0μB per Ga vacancy), instead of the spin polarization by magnetic ions or originating from N vacancies. Various defects, such as substitutional Mg for Ga, O for N under the RE doping were found to bring a reduction of ferromagnetism. In addition, intermediate bands were observed in some systems of GaN:RE and GaN with intrinsic defects, which possibly opens the potential application of RE-doped semiconductors in the third generation high efficiency photovoltaic devices.

The effects of the impurity distribution on the electrical and optical properties of Cr2+:ZnSe nanowires: First-principles study

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Shenyu Dai

2018-03-01

Full Text Available The structural, electrical and mid-infrared optical properties of wurtzite structured ZnSe nanowires with different Chromium impurity distribution are investigated using first-principles calculation based on density-functional theory (DFT. The formation energies have been calculated to study the relative stabilities of different Cr doping positions. It is shown that when the Cr doping position shifted from the center to the edge, the splitting energy between 5T2 and 5E levels of Cr d-orbitals is decreased and a redshift is observed in the calculated infrared absorption spectra. A probable reason for these effects of the impurity distribution is discussed. Keywords: First-principles, Nanowires, Impurity distribution, Cr-doped ZnSe

First-principles study on silicon atom doped monolayer graphene

Science.gov (United States)

Rafique, Muhammad; Shuai, Yong; Hussain, Nayyar

2018-01-01

This paper illustrates the structural, electronic and optical properties of individual silicon (Si) atom-doped single layer graphene using density functional theory method. Si atom forms tight bonding with graphene layer. The effect of doping has been investigated by varying the concentration of Si atoms from 3.125% to 9.37% (i.e. From one to three Si atoms in 4 × 4 pure graphene supercell containing 32 carbon atoms), respectively. Electronic structure, partial density of states (PDOS) and optical properties of pure and Si atom-doped graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with Si atom doped graphene. It is revealed that upon Si doping in graphene, a finite band gap appears at the high symmetric K-point, thereby making graphene a direct band gap semiconductor. Moreover, the band gap value is directly proportional to the concentration of impurity Si atoms present in graphene lattice. Upon analyzing the optical properties of Si atom-doped graphene structures, it is found that, there is significant change in the refractive index of the graphene after Si atom substitution in graphene. In addition, the overall absorption spectrum of graphene is decreased after Si atom doping. Although a significant red shift in absorption is found to occur towards visible range of radiation when Si atom is substituted in its lattice. The reflectivity of graphene improves in low energy region after Si atom substitution in graphene. These results can be useful for tuning the electronic structure and to manipulate the optical properties of graphene layer in the visible region.

Defect properties of Sb- and Bi-doped CuInSe{sub 2}: The effect of the deep lone-pair s states

Energy Technology Data Exchange (ETDEWEB)

Park, Ji-Sang; Yang, Ji-Hui; Ramanathan, Kannan; Wei, Su-Huai, E-mail: Suhuai.Wei@nrel.gov [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

2014-12-15

Bi or Sb doping has been used to make better material properties of polycrystalline Cu{sub 2}(In,Ga)Se{sub 2} as solar cell absorbers, including the experimentally observed improved electrical properties. However, the mechanism is still not clear. Using first-principles method, we investigate the stability and electronic structure of Bi- and Sb-related defects in CuInSe{sub 2} and study their effects on the doping efficiency. Contrary to previous thinking that Bi or Sb substituted on the anion site, we find that under anion-rich conditions, the impurities can substitute on cation sites and are isovalent to In because of the formation of the impurity lone pair s states. When the impurities substitute for Cu, the defects act as shallow double donors and help remove the deep In{sub Cu} level, thus resulting in the improved carrier life time. On the other hand, under anion-poor conditions, impurities at the Se site create amphoteric deep levels that are detrimental to the device performance.

Coupling of ion temperature gradient and trapped electron modes in the presence of impurities in tokamak plasmas

Science.gov (United States)

Du, Huarong; Wang, Zheng-Xiong; Dong, J. Q.; Liu, S. F.

2014-05-01

The coupling of ion temperature gradient (ITG or ηi) mode and trapped electron mode (TEM) in the presence of impurity ions is numerically investigated in toroidal collisionless plasmas, using the gyrokinetic integral eigenmode equation. A framework for excitations of the ITG modes and TEMs with respect to their driving sources is formulated first, and then the roles of impurity ions played in are analyzed comprehensively. In particular, the characteristics of the ITG and TEM instabilities in the presence of impurity ions are emphasized for both strong and weak coupling (hybrid and coexistent) cases. It is found that the impurity ions with inwardly (outwardly) peaked density profiles have stabilizing (destabilizing) effects on the hybrid (namely the TE-ITG) modes in consistence with previous works. A new finding of this work is that the impurity ions have stabilizing effects on TEMs in small ηi (ηi≤1) regime regardless of peaking directions of their density profiles whereas the impurity ions with density gradient Lez=Lne/Lnz>1 (LezTEMs in large ηi (ηi≥1) regime. In addition, the dependences of the growth rate, real frequency, eigenmode structure, and wave spectrum on charge concentration, charge number, and mass of impurity ions are analyzed in detail. The necessity for taking impurity ion effects on the features of turbulence into account in future transport experimental data analyses is also discussed.

Impurity effects on the magnetic ordering in chromium

International Nuclear Information System (INIS)

Fishman, R.S.

1992-05-01

It is well-known that impurities profoundly alter the magnetic properties of chromium. While vanadium impurities suppress the Neel temperature T N , manganese impurities enhanced T N substantially. As evidenced by neutron scattering experiments, doping with as little as 0.2% vanadium changes the transition from weakly first order to second order. Young and Sokoloff explained that the first-order transition in pure chromium is caused by a charge-density wave which is the second harmonic of the spin-density wave. By examining the subtle balance between the spin-density and charge- density wave terms in the mean-field free energy, we find that the first-order transition is destroyed when the vanadium concentration exceeds about 0.15%, in agreement with experiments

Scintillation and radiation damage of doped BaF2 crystals

International Nuclear Information System (INIS)

Gong Zufang; Xu Zizong; Chang Jin

1992-01-01

The emission spectra and the radiation damage of BaF 2 crystals doped Ce and Dy have been studied. The results indicate that the doped BaF 2 crystals have the intrinsic spectra of impurity besides the intrinsic spectra of BaF 2 crystals. The crystals colored and the transmissions decrease with the concentration of impurity in BaF 2 crystals after radiation by γ-ray of 60 Co. The doped Ce BaF 2 irradiated by ultraviolet has faster recover of transmissions but for doped Dy the effect is not obvious. The radiation resistance is not good as pure BaF 2 crystals

Optical properties of tungsten disulfide single crystals doped with gold

International Nuclear Information System (INIS)

Dumcenco, D.O.; Hsu, H.P.; Huang, Y.S.; Liang, C.H.; Tiong, K.K.; Du, C.H.

2008-01-01

Single crystals of WS 2 doped with gold have been grown by the chemical vapour transport method using iodine as a transporting agent. X-ray diffraction (XRD) pattern analysis revealed presence of mixed three-layer rhombohedral (3R) and two-layer hexagonal (2H) polytypes for the doped crystals while the undoped one shows only 2H form. Hall measurements indicate that the samples are p-type in nature. The doping effects of the materials are characterized by surface photovoltage (SPV), photoconductivity (PC) and piezoreflectance (PzR) measurements. Room temperature SPV and PC spectra reveal a feature located at ∼60 meV below the A exciton and has been tentatively assigned to be an impurity level caused by Au dopant. Excitonic transition energies of the A, B, d and C excitons detected in PzR spectra show red shift due to the presence of a small amount of Au and the broadening parameters of the excitonic transition features increase due to impurity scattering. The values of the parameters that describe the electron (exciton)-phonon interaction of excitonic transitions of A-B are about two times larger than that of d-C excitonic pairs. The possible assignments of the different origins of A-B and d-C excitonic pairs have been discussed

Electronic structure of B-doped diamond: A first-principles study

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T. Oguchi

2006-01-01

Full Text Available Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5–3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experimental features in recent photoemission and X-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site

Photoluminescence and Raman studies for the confirmation of oxygen vacancies to induce ferromagnetism in Fe doped Mn:ZnO compound

Energy Technology Data Exchange (ETDEWEB)

Das, J., E-mail: jayashree304@gmail.com [Department of Physics, Silicon Institute of Technology, Bhubaneswar 751024, Odisha (India); Department of Physics, College of Science, Engineering and Technology, University of South Africa, Johannesburg 1710 (South Africa); Mishra, D.K. [Department of Physics, College of Science, Engineering and Technology, University of South Africa, Johannesburg 1710 (South Africa); Department of Physics, Institute of Technical Education and Research, Siksha ‘O’ Anusandhan University, Khandagiri Square, Bhubaneswar 751030, Odisha (India); Srinivasu, V.V. [Department of Physics, College of Science, Engineering and Technology, University of South Africa, Johannesburg 1710 (South Africa); Sahu, D.R. [Amity Institute of Nanotechnology, Amity University, Noida (India); Roul, B.K. [Institute of Materials Science, Planetarium Building, Acharya Vihar, Bhubaneswar, Odisha (India)

2015-05-15

With a motivation to compare the magnetic property, we synthesised undoped, transition metal (TM) Mn doped and (Mn:Fe) co-doped ZnO ceramics in the compositions ZnO, Zn{sub 0.98}Mn{sub 0.02}O and Zn{sub 0.96}(Mn{sub 0.02}Fe{sub 0.02})O. Systematic investigations on the structural, microstructural, defect structure and magnetic properties of the samples were performed. Low temperature as well as room temperature ferromagnetism has been observed for all our samples, however, enhanced magnetisation at room temperature has been noticed when ZnO is co-doped with Fe along with Mn. Particularly the sample with the composition Zn{sub 0.96}Mn{sub 0.02}Fe{sub 0.02}O showed a magnetisation value more than double of the sample with composition Zn{sub 0.98}Mn{sub 0.02}O, indicating long range strong interaction between the magnetic impurities leading to higher ferromagnetic ordering. Raman and PL studies reveal presence of higher defects in form of oxygen vacancy clusters created in the sample due to Fe co doping. PL study also reveals enhanced luminescence efficiency in the co doped sample. Temperature dependent magnetisation study of this sample shows the spin freezing temperature around 39 K indicating the presence of small impurity phase of Mn{sub 2−x}Zn{sub x}O{sub 3} type. Electron Spin Resonance signal obtained supports ferromagnetic state in the co doped sample. Enhancement of magnetisation is attributed to interactions mediated by magnetic impurities through large number of oxygen vacancies created by Fe{sup 3+} ions forming bound magnetic polarons (BMP) and facilitating long range ferromagnetic ordering in the co- doped system. - Highlights: • Comparison of magnetic property of ZnO, Zn{sub 0.98}Mn {sub 0.02}O and Zn{sub 0.96}(Mn{sub 0.02}Fe{sub 0.02})O. • Observation of enhanced magnetisation at room temperature in (Mn,Fe) doped ZnO. • Raman and PL studies reveal presence of higher oxygen vacancy clusters. • Electron Spin Resonance signal supports

Contribution to the study, by magnetic resonance, of the properties of heavily doped silicon at low temperature

International Nuclear Information System (INIS)

Jerome, D.

1965-10-01

The magnetic properties of heavily doped silicon at low temperature have been studied in a range of concentration on either side of the Mott transition. For impurity densities less than that of the transition a magnetic double resonance method allows the exchange coupling between localized donors to be measured, and in addition the existence of paramagnetic centers (pairs of neutral and ionized donors) is demonstrated. The behaviour of the spin-lattice relaxation of 29 Ci is explained in terms of the dipolar coupling between nuclei and paramagnetic centers. In the range of concentration 10 16 -10 17 impurities/cm 3 , the concentration dependent relaxation of donors is studied experimentally. A theoretical explanation is proposed for the latter mechanism, the basis of which is the presence of ionized pairs of donors. At increasing impurity concentrations the electronic delocalization increases. For the concentration of 2.5 X 10 18 P/cm 3 the hyperfine coupling is responsible for the 29 Si relaxation. It is shown that the electron density has a very large maximum near the impurities in the metallic domain of concentrations. An estimation of the impurity band width (19 deg. K) is deduced from the measurement of the paramagnetic part of the electronic susceptibility at low temperature. (author) [fr

Influence of molybdenum impurity on the electronic properties of refractory phases

International Nuclear Information System (INIS)

Ivanovskij, A.L.

1992-01-01

Results of calculations of electronic structure modification of refractory phases - TiC, TiN - during dissolution in their volume of molybdenum as the element, dominating in the processes of formation of ring transition area (K-phase) are presented. It is shown that reconstruction of local state density (LSD) of Mo in the system Ni:Mo reflects the effects of impurity state and nickel valency area hybridization. LSD of Mo in MoC, MoN acquires quite a new form

Magnetic states of single impurity in disordered environment

Directory of Open Access Journals (Sweden)

G.W. Ponedilok

2013-01-01

Full Text Available The charged and magnetic states of isolated impurities dissolved in amorphous metallic alloy are investigated. The Hamiltonian of the system under study is the generalization of Anderson impurity model. Namely, the processes of elastic and non-elastic scattering of conductive electrons on the ions of a metal and on a charged impurity are included. The configuration averaged one-particle Green's functions are obtained within Hartree-Fock approximation. A system of self-consistent equations is given for calculation of an electronic spectrum, the charged and the spin-polarized impurity states. Qualitative analysis of the effect of the metallic host structural disorder on the observed values is performed. Additional shift and broadening of virtual impurity level is caused by a structural disorder of impurity environment.

Impurity-generated non-Abelions

Science.gov (United States)

Simion, G.; Kazakov, A.; Rokhinson, L. P.; Wojtowicz, T.; Lyanda-Geller, Y. B.

2018-06-01

Two classes of topological superconductors and Majorana modes in condensed matter systems are known to date: one in which disorder induced by impurities strongly suppresses topological superconducting gap and is detrimental to Majorana modes, and another where Majorana fermions are protected by a disorder-robust topological superconductor gap. Observation and control of Majorana fermions and other non-Abelions often requires a symmetry of an underlying system leading to a gap in the single-particle or quasiparticle spectra. In semiconductor structures, impurities that provide charge carriers introduce states into the gap and enable conductance and proximity-induced superconductivity via the in-gap states. Thus a third class of topological superconductivity and Majorana modes emerges, in which topological superconductivity and Majorana fermions appear exclusively when impurities generate in-gap states. We show that impurity-enabled topological superconductivity is realized in a quantum Hall ferromagnet, when a helical domain wall is coupled to an s -wave superconductor. As an example of emergence of topological superconductivity in quantum Hall ferromagnets, we consider the integer quantum Hall effect in Mn-doped CdTe quantum wells. Recent experiments on transport through the quantum Hall ferromagnet domain wall in this system indicated a vital role of impurities in the conductance, but left unresolved the question whether impurities preclude generation of Majorana fermions and other non-Abelions in such systems in general. Here, solving a general quantum-mechanical problem of impurity bound states in a system of spin-orbit coupled Landau levels, we demonstrate that impurity-induced Majorana modes emerge at boundaries between topological and conventional superconducting states generated in a domain wall due to proximity to an s superconductor. We consider both short-range disorder and a smooth random potential. The phase diagram of the system is defined by

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

Stability and magnetic properties of SnSe monolayer doped by transition metal atom (Mn, Fe, and Co): a first-principles study

Science.gov (United States)

Tang, Chao; Li, Qinwen; Zhang, Chunxiao; He, Chaoyu; Li, Jin; Ouyang, Tao; Li, Hongxing; Zhong, Jianxin

2018-06-01

Two dimensional (2D) tin selenium (SnSe) is an intriguing material with desired thermal and electric properties in nanoelectronics. In this paper, we carry on a density functional theory study on the stability and dilute magnetism of the 3d TM (Mn, Fe, and Co) doped 2D SnSe. Both the adsorption and substitution are in consideration here. We find that all the defects are electrically active and the cation substitutional doping (TM@Sn) is energetically favorable. The TM@Sn prefers to act as accepters and exhibits high-spin state with nonzero magnetic moment. The magnetic moment is mainly contributed by the spin-polarized charge density of the TM impurities. The magnetism is determined by the arrangement of the TM-3d orbitals, which is the result of the crystal field splitting and spin exchange splitting under specific symmetry. The magnetic and electronic properties of the TM@Sn are effectively modulated by external electric field (Eext) and charge doping. The Eext shifts the TM impurities relative to the SnSe host and then modifies the crystal field splitting. In particular, the magnetic moment is sensitive to the Eext in the Fe@Sn because the Eext induces distinct structure transformation. Based on the formation energy, doping electrons is a viable way to modulate the magnetic moment of TM@Sn. Doping electrons shift the 3d states towards low energy level, which induces the occupation of more 3d states and then the reduction of magnetism. These results render SnSe monolayer a promising 2D material for applications in future spintronics.

Comparison of Sn-doped and nonstoichiometric vertical-Bridgman-grown crystals of the topological insulator Bi{sub 2}Te{sub 2}Se

Energy Technology Data Exchange (ETDEWEB)

Kushwaha, S. K., E-mail: kushwaha@princeton.edu; Gibson, Q. D.; Cava, R. J. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Xiong, J.; Ong, N. P. [Department of Physics, Princeton University, Princeton, New Jersey 08544 (United States); Pletikosic, I. [Department of Physics, Princeton University, Princeton, New Jersey 08544 (United States); Condensed Matter Physics and Materials Science Department, Brookhaven National Lab, Upton, New York 11973 (United States); Weber, A. P. [National Synchrotron Light Source, Brookhaven National Lab, Upton, New York 11973 (United States); Fedorov, A. V. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Valla, T. [Condensed Matter Physics and Materials Science Department, Brookhaven National Lab, Upton, New York 11973 (United States)

2014-04-14

A comparative study of the properties of topological insulator Bi{sub 2}Te{sub 2}Se (BTS) crystals grown by the vertical Bridgeman method is described. Two defect mechanisms that create acceptor impurities to compensate for the native n-type carriers are compared: Bi excess, and light Sn doping. Both methods yield low carrier concentrations and an n-p crossover over the length of the grown crystal boules, but lower carrier concentrations and higher resistivities are obtained for the Sn-doped crystals, which reach carrier concentrations as low as 8 × 10{sup 14} cm{sup −3}. Further, the temperature dependent resistivities for the Sn-doped crystals display strongly activated behavior at high temperatures, with a characteristic energy of half the bulk band gap. The (001) cleaved Sn-doped BTS crystals display high quality Shubnikov de Haas (SdH) quantum oscillations due to the topological surface state electrons. Angle resolved photoelectron spectroscopy (ARPES) characterization shows that the Fermi energy (E{sub F}) for the Sn-doped crystals falls cleanly in the surface states with no interference from the bulk bands, which the Dirac point for the surface states lies approximately 60 meV below the top of the bulk valence band maximum, and allows for a determination of the bulk and surface state carrier concentrations as a function of Energy near E{sub F}. Electronic structure calculations that compare Bi excess and Sn dopants in BTS demonstrate that Sn acts as a special impurity, with a localized impurity band that acts as a charge buffer occurring inside the bulk band gap. We propose that the special resonant level character of Sn in BTS gives rise to the exceptionally low carrier concentrations and activated resistivities observed.

Dynamical impurity problems

International Nuclear Information System (INIS)

Emery, V.J.; Kivelson, S.A.

1993-01-01

In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class

Dynamical impurity problems

Energy Technology Data Exchange (ETDEWEB)

Emery, V.J. [Brookhaven National Lab., Upton, NY (United States); Kivelson, S.A. [California Univ., Los Angeles, CA (United States). Dept. of Physics

1993-12-31

In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class.

Enhanced thermoelectric performance with participation of F-electrons in β-Zn4Sb3

International Nuclear Information System (INIS)

Liu, Mian; Qin, Xiaoying; Liu, Changsong; Li, Xiyu; Yang, Xiuhui

2014-01-01

Highlights: • Find an effective route to enhance the thermoelectric figure of merit of β-Zn 4 Sb 3 . • Provide the corresponding theoretical predictions. • Investigated the effects of doping Ce and Pr in β-Zn 4 Sb 3 . -- Abstract: The effects of rare-earth element impurities Ce and Pr on the electronic structure and thermoelectric properties of β-Zn 4 Sb 3 were investigated by performing self-consistent ab initio electronic structure calculations within density functional theory and solving the Boltzmann transport equations within the relaxation time approximation. The results demonstrated that these rare-earth element impurities with f orbitals could introduce giant sharp resonant peaks in the density of states (DOS) near the host valence band maximum in energy. And these deliberately engineered DOS peaks result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of impurity-free system by a factor of 100 and 22, respectively. Additionally, with the simultaneous declining of carrier thermal conductivity, a potential 5-fold increase at least with Ce doping and more than 3 times increase with Pr doping in the thermoelectric figure of merit of β-Zn 4 Sb 3 at room temperature are achieved. The effective DOS restructuring strategy opens up new opportunities for thermoelectric power generation and waste heat recovery at large scale

Effects of Nb impurity on orthorhombic PbZrO{sub 3} crystals

Energy Technology Data Exchange (ETDEWEB)

Rivera, Richard; 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

2008-10-15

A study of Nb doping in lead zirconate (PbZrO{sub 3}) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations.

Electron paramagnetic resonance and AC susceptibility studies of Mn and Gd doped 1:2:3 superconductors

International Nuclear Information System (INIS)

La Robina, M.A.

1997-01-01

For many years superconductivity was considered to be a low temperature phenomenon occurring below ∼ 25K. All this changed in April 1986 when J. G. Bednorz and K. A. Muller showed that the oxide La 2-x Ba x CuO 4 becomes a superconductor at ∼ 30K. Later in December 1986 the oxides La 2-x Sr x CuO 4 and La 2-x Ba x CuO 4 synthesised under high pressure, were shown to superconduct at ∼ 40K and ∼ 50K, respectively. Finally in February 1987, Chu synthesised the classic superconductor YBa 2 Cu 3 O 6.8 , the so-called 1:2:3 material, which has a critical temperature circa 92K. In this thesis, electron paramagnetic resonance (EPR) and susceptibility measurements are reported on various superconductors. In 1987 Bowden et al., showed that pure phase 1:2:3 samples are characterised by an absence of Cu EPR signals. This contrasts sharply with the Green phase material, Y 2 Ba 1 Cu 1 O 5 , which shows a very large EPR signal with a g eff of 2.08. In an attempt to induce EPR signals, Mn doped 1:2:3 samples have been synthesised and characterised with EPR , AC susceptibility, XRD and SEM measurements. It is shown that Mn EPR signals are not evident in the Mn doped samples with a g eff of 2.09. Also, below T c the EPR signals of the lightly doped Mn samples vanish. It is argued that this is due to fluxoids motion within the superconductor, which gives rise to very large non-reproducible signals. It is suggested that the signals originate from Cu, impurity contaminants and multiple phases produced when the 1:2:3 superconductor is doped with Manganese (author)

Hybridized electronic states in potassium-doped picene probed by soft x-ray spectroscopies

Directory of Open Access Journals (Sweden)

Hiroyuki Yamane

2012-12-01

Full Text Available The electronic structure of the unoccupied and occupied states of potassium (K-doped and undoped picene crystalline films has been investigated by using the element-selective and bulk-sensitive photon-detection methods of X-ray absorption and emission spectroscopies. We observed the formation of the doping-induced unoccupied and occupied electronic states in K-doped picene. By applying the inner-shell resonant-excitation experiments, we observed the evidence for the orbital hybridization between K and picene near the Fermi energy. Furthermore, the resonant X-ray emission experiment suggests the presence of the Raman-active vibronic interaction in K-doped picene. These experimental evidences play a crucial role in the superconductivity of K-doped picene.

Electronically cloaked nanoparticles

Science.gov (United States)

Shen, Wenqing

The concept of electronic cloaking is to design objects invisible to conduction electrons. The approach of electronic cloaking has been recently suggested to design invisible nanoparticle dopants with electronic scattering cross section smaller than 1% of the physical cross section (pi a2), and therefore to enhance the carrier mobility of bulk materials. The proposed nanoparticles have core-shell structures. The dopants are incorporated inside the core, while the shell layer serves both as a spacer to separate the charge carriers from their parent atoms and as a cloaking shell to minimize the scattering cross section of the electrons from the ionized nanoparticles. Thermoelectric materials are usually highly doped to have enough carrier density. Using invisible dopants could achieve larger thermoelectric power factors by enhancing the electronic mobility. Core-shell nanoparticles show an advantage over one-layer nanoparticles, which are proposed in three-dimensional modulation doping. However designing such nanoparticles is not easy as there are too many parameters to be considered. This thesis first shows an approach to design hollow nanoparticles by applying constrains on variables. In the second part, a simple mapping approach is introduced where one can identify possible core-shell particles by comparing the dimensionless parameters of chosen materials with provided maps. In both parts of this work, several designs with realistic materials were made and proven to achieve electronic cloaking. Improvement in the thermoelectric power factor compared to the traditional impurity doping method was demonstrated in several cases.

Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

Science.gov (United States)

Torres, A E; Fomine, S

2015-04-28

The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

Solvothermally synthesized europium-doped CdS nanorods: applications as phosphors

International Nuclear Information System (INIS)

Kumar, Sunil; Jindal, Zinki; Kumari, Nitu; Verma, Narendra Kumar

2011-01-01

To exploit the photoluminescent behavior of CdS at nanoscale with different doping concentration of europium—a rare earth element, we report the synthesis of Eu-doped CdS nanorods by using low temperature solvothermal process by using ethylenediamine. The outcomes can have future applications as phosphors, photovoltaic cells, lasers, light emitting diodes, bio-imaging, and sensors. The doping was confirmed by electron dispersive spectroscopy supported by X-ray diffraction. From scanning electron microscopy and transmission electron microscopy analysis it was observed that the average diameter of the Cd 1−x Eu x S nanorods is about 10–12 nm having lengths in the range of 50–100 nm. UV–Visible spectroscopy study was carried out to determine the band gap of the nanorods and the absorbance peaks showed blue shift with respect to the bulk CdS. The blue shift was also observed as the doping concentration of Eu increases. From photoluminescence (PL) studies at λ ex = 450 nm, peaks at 528 and 540 nm were observed due to CdS, peak at 570 nm is due to defects related transitions, while the peak at 613 nm is due to Eu. As the doping concentration of Eu is increased the intensity of the luminescent peak at 613 nm is increased. Thermogravimetric analysis showed the nanorods are thermally stable up to 300 °C. The traces of impurities adsorbed on the nanorods were confirmed by Fourier transform infrared spectroscopy.

Effect of divalent impurities on some physical properties of LiF and NaF

International Nuclear Information System (INIS)

Laj, C.

1969-05-01

The ionic thermo-currents technique is applied to the study of impurity vacancy dipoles in LiF and NaF doped with several divalent cations. In LiF only one ITC band is observed whatever the impurity studied. In NaF on the contrary two ITC bands are present, one corresponding to the one observed in LiF, the other one, intense in the case of small impurities, at lower temperature. A parallel EPR study in the case of Mn 2+ doped samples shows that the band observed in LiF and the corresponding one in NaF are due to the relaxation of dipoles formed by the association of an impurity and a vacancy in the next nearest position. The knowledge of the properties of the dipoles allows to show that the room temperature ionic conductivity of LiF is conditioned by the equilibrium: M ++ □+ → M ++ + □+. It is also shown that the isolated cation vacancy originating from this dissociation is responsible for the enhancement of γ-ray coloration of LiF doped with divalent cation impurities. A paramagnetic center ascribed to the presence of Mn 0 isolated in the lattice is also studied. The value of the hyperfine interaction and its temperature dependence are in good agreement with both the theory and the other experimental results. Finally it is shown that the disappearance of dipoles by annealing is related to the formation of complexes involving OH - ions, probably of the M(OH) 2 type, with the two OH - ions occupying a single fluorine site. (author) [fr

Electronic properites of electron-doped cuprate superconductors probed by high-field magnetotransport

International Nuclear Information System (INIS)

Helm, Toni

2013-01-01

In the present work the normal-state properties of the electron-doped cuprate superconductor Nd 2-x Ce x CuO 4 (NCCO) are investigated for a broad doping range, covering almost the whole phase diagram of this material. Magnetotransport measurements in the world's highest non-destructive magnetic fields were used as a spectroscopic tool for probing the electronic structure of single-crystalline NCCO as a function of the carrier concentration x. Quantum and semiclassical oscillations in the magnetoresistance provided new insights into various properties of the Fermi surface and the nature of the ground state in the system. The detailed investigations of the field- and temperature-dependent transport and its dependence on the field orientation have revealed a close correlation between symmetry-breaking ordering instabilities and the superconducting state.

Electronic properites of electron-doped cuprate superconductors probed by high-field magnetotransport

Energy Technology Data Exchange (ETDEWEB)

Helm, Toni

2013-09-18

In the present work the normal-state properties of the electron-doped cuprate superconductor Nd{sub 2-x}Ce{sub x}CuO{sub 4} (NCCO) are investigated for a broad doping range, covering almost the whole phase diagram of this material. Magnetotransport measurements in the world's highest non-destructive magnetic fields were used as a spectroscopic tool for probing the electronic structure of single-crystalline NCCO as a function of the carrier concentration x. Quantum and semiclassical oscillations in the magnetoresistance provided new insights into various properties of the Fermi surface and the nature of the ground state in the system. The detailed investigations of the field- and temperature-dependent transport and its dependence on the field orientation have revealed a close correlation between symmetry-breaking ordering instabilities and the superconducting state.

Electronic properites of electron-doped cuprate superconductors probed by high-field magnetotransport

Energy Technology Data Exchange (ETDEWEB)

Helm, Toni

2013-09-18

In the present work the normal-state properties of the electron-doped cuprate superconductor Nd{sub 2-x}Ce{sub x}CuO{sub 4} (NCCO) are investigated for a broad doping range, covering almost the whole phase diagram of this material. Magnetotransport measurements in the world's highest non-destructive magnetic fields were used as a spectroscopic tool for probing the electronic structure of single-crystalline NCCO as a function of the carrier concentration x. Quantum and semiclassical oscillations in the magnetoresistance provided new insights into various properties of the Fermi surface and the nature of the ground state in the system. The detailed investigations of the field- and temperature-dependent transport and its dependence on the field orientation have revealed a close correlation between symmetry-breaking ordering instabilities and the superconducting state.

Stability of the antiferromagnetic state in the electron doped iridates

Science.gov (United States)

Bhowal, Sayantika; Moradi Kurdestany, Jamshid; Satpathy, Sashi

2018-06-01

Iridates such as Sr2IrO4 are of considerable interest owing to the formation of the Mott insulating state driven by a large spin–orbit coupling. However, in contrast to the expectation from the Nagaoka theorem that a single doped hole or electron destroys the anti-ferromagnetic (AFM) state of the half-filled Hubbard model in the large U limit, the anti-ferromagnetism persists in the doped Iridates for a large dopant concentration beyond half-filling. With a tight-binding description of the relevant states by the third-neighbor (t 1, t 2, t 3, U) Hubbard model on the square lattice, we examine the stability of the AFM state to the formation of a spin spiral state in the strong coupling limit. The third-neighbor interaction t 3 is important for the description of the Fermi surface of the electron doped system. A phase diagram in the parameter space is obtained for the regions of stability of the AFM state. Our results qualitatively explain the robustness of the AFM state in the electron doped iridate (such as Sr2‑x La x IrO4), observed in many experiments, where the AFM state continues to be stable until a critical dopant concentration.

Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms

Directory of Open Access Journals (Sweden)

Yoshitaka Fujimoto

2015-01-01

Full Text Available Doping with heteroatoms is one of the most effective methods to tailor the electronic properties of carbon nanomaterials such as graphene and carbon nanotubes, and such nanomaterials doped with heteroatom dopants might therefore provide not only new physical and chemical properties but also novel nanoelectronics/optoelectronics device applications. The boron and nitrogen are neighboring elements to carbon in the periodic table, and they are considered to be good dopants for carbon nanomaterials. We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. As for the nitrogen doping, we further discuss the stabilities, the growth processes, and the electronic properties associated with the plausible nitrogen defect formation in graphene which is suggested by experimental observations.

Non-linear spin transport in magnetic semiconductor superlattices

International Nuclear Information System (INIS)

Bejar, Manuel; Sanchez, David; Platero, Gloria; MacDonald, A.H.

2004-01-01

The electronic spin dynamics in DC-biased n-doped II-VI semiconductor multiquantum wells doped with magnetic impurities is presented. Under certain range of electronic doping, conventional semiconductor superlattices present self-sustained oscillations. Magnetically doped wells (Mn) present large spin splittings due to the exchange interaction. The interplay between non-linear interwell transport, the electron-electron interaction and the exchange between electrons and the magnetic impurities produces interesting time-dependent features in the spin polarization current tuned by an external magnetic field

Behaviour of the electron density near an impurity with exchange and correlation

International Nuclear Information System (INIS)

Adawi, I.; Godwin, V.E.

1982-09-01

The behaviour of the electron density n(r) and potential energy V(r) near an impurity of charge Z is studied in the linear response theory of metals with exchange and correlation. The leading two terms in nsub(odd)(r) and the first three terms in Vsub(odd)(r) are the same as in the Lindhard theory, but corrections appear in the higher terms of the odd powers expansions of these functions. In all quantum linear response theories, the derivative n'(0)=-2Zn 0 /a 0 where n 0 is the free electron gas density and a 0 is the Bohr radius. (author)

Electron Paramagnetic Resonance and X-ray Diffraction of Boron- and Phosphorus-Doped Nanodiamonds

Science.gov (United States)

Binh, Nguyen Thi Thanh; Dolmatov, V. Yu.; Lapchuk, N. M.; Shymanski, V. I.

2017-11-01

Powders of boron- and phosphorus-doped detonation nanodiamonds and sintered pellets of non-doped nanodiamond powders were studied using electron paramagnetic resonance and x-ray diffraction. Doping of detonation nanodiamond crystals with boron and phosphorus was demonstrated to be possible. These methods could be used to diagnose diamond nanocrystals doped during shock-wave synthesis.

Effect of acid leaching conditions on impurity removal from silicon doped by magnesium

Directory of Open Access Journals (Sweden)

Stine Espelien

2017-07-01

Full Text Available The effect of magnesium addition into a commercial silicon and its leaching refining behavior is studied for producing solar grade silicon feedstock. Two different levels of Mg is added into a commercial silicon and the leaching of the produced alloys by 10% HCl solution at 60 ℃ for different durations is performed. It is shown that the microstructure of the alloy and in particular the distribution of eutectic phases is dependent on the amount of the added Mg. Moreover, the metallic impurities in silicon such as Fe, Al, Ca and Ti are mainly forming silicide particles with different compositions. These silicides are physically more detached from the primary silicon grains and their removal through chemical and physical separation in leaching is better for higher Mg additions. It is observed that the leaching is more effective for the purification of smaller silicon particles produced from each Mg-doped silicon alloy. It is shown that acid leaching by the applied method is effective to reach more than 70% of phosphorous removal. It is also shown that the purity of silicon is dependent on the total Mg removal and effectiveness of leaching on removing the Mg2Si phase.

Impurity segregation behavior in polycrystalline silicon ingot grown with variation of electron-beam power

Science.gov (United States)

Lee, Jun-Kyu; Lee, Jin-Seok; Jang, Bo-Yun; Kim, Joon-Soo; Ahn, Young-Soo; Cho, Churl-Hee

2014-08-01

Electron beam melting (EBM) systems have been used to improve the purity of metallurgical grade silicon feedstock for photovoltaic application. Our advanced EBM system is able to effectively remove volatile impurities using a heat source with high energy from an electron gun and to continuously allow impurities to segregate at the top of an ingot solidified in a directional solidification (DS) zone in a vacuum chamber. Heat in the silicon melt should move toward the ingot bottom for the desired DS. However, heat flux though the ingot is changed as the ingot becomes longer due to low thermal conductivity of silicon. This causes a non-uniform microstructure of the ingot, finally leading to impurity segregation at its middle. In this research, EB power irradiated on the silicon melt was controlled during the ingot growth in order to suppress the change of heat flux. EB power was reduced from 12 to 6.6 kW during the growth period of 45 min with a drop rate of 0.125 kW/min. Also, the silicon ingot was grown under a constant EB power of 12 kW to estimate the effect of the drop rate of EB power. When the EB power was reduced, the grains with columnar shape were much larger at the middle of the ingot compared to the case of constant EB power. Also, the present research reports a possible reason for the improvement of ingot purity by considering heat flux behaviors.

Highly improved sensibility and selectivity ethanol sensor of mesoporous Fe-doped NiO nanowires

Science.gov (United States)

Li, X. Q.; Wei, J. Q.; Xu, J. C.; Jin, H. X.; Jin, D. F.; Peng, X. L.; Hong, B.; Li, J.; Yang, Y. T.; Ge, H. L.; Wang, Xinqing

2017-12-01

In this paper, nickel oxides (NiO) and iron (Fe)-doped NiO nanowires (NWs) with the various doping content (from 1 to 9 at%) were synthesized by using SBA-15 templates with the nanocasting method. All samples were synthesized in the same conditions and exhibited the same mesoporous-structures, uniform diameter, and defects. Mesoporous-structures with high surface area created more active sites for the adsorption of oxygen on the surface of all samples, resulting in the smaller surface resistance in air. The impurity energy levels from the donor Fe-doping provided electrons to neutralize the holes of p-type Fe-doped NiO NWs, which greatly enhanced the total resistance. The comparative gas-sensing study between NiO NWs and Fe-doped NiO NWs indicated that the high-valence donor Fe-doping obviously improved the ethanol sensitivity and selectivity for Fe-doped NiO NWs. And Ni0.94Fe0.06O1.03 NWs sensor presented the highest sensitivity of 14.30 toward ethanol gas at 320 °C for the high-valence metal-doping.

Investigation of charge compensation in indium-doped tin dioxide by hydrogen insertion via annealing under humid conditions

International Nuclear Information System (INIS)

Watanabe, Ken; Ohsawa, Takeo; Ross, Emily M.; Adachi, Yutaka; Haneda, Hajime; Sakaguchi, Isao; Takahashi, Ryosuke; Bierwagen, Oliver; White, Mark E.; Tsai, Min-Ying; Speck, James S.; Ohashi, Naoki

2014-01-01

The behavior of hydrogen (H) as an impurity in indium (In)-doped tin dioxide (SnO 2 ) was investigated by mass spectrometry analyses, with the aim of understanding the charge compensation mechanism in SnO 2 . The H-concentration of the In-doped SnO 2 films increased to (1–2) × 10 19  cm −3 by annealing in a humid atmosphere (WET annealing). The electron concentration in the films also increased after WET annealing but was two orders of magnitude less than their H-concentrations. A self-compensation mechanism, based on the assumption that H sits at substitutional sites, is proposed to explain the mismatch between the electron- and H-concentrations

Enhanced thermoelectric performance with participation of F-electrons in β-Zn{sub 4}Sb{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Liu, Mian; Qin, Xiaoying, E-mail: xyqin@issp.ac.cn; Liu, Changsong; Li, Xiyu; Yang, Xiuhui

2014-01-25

Highlights: • Find an effective route to enhance the thermoelectric figure of merit of β-Zn{sub 4}Sb{sub 3}. • Provide the corresponding theoretical predictions. • Investigated the effects of doping Ce and Pr in β-Zn{sub 4}Sb{sub 3}. -- Abstract: The effects of rare-earth element impurities Ce and Pr on the electronic structure and thermoelectric properties of β-Zn{sub 4}Sb{sub 3} were investigated by performing self-consistent ab initio electronic structure calculations within density functional theory and solving the Boltzmann transport equations within the relaxation time approximation. The results demonstrated that these rare-earth element impurities with f orbitals could introduce giant sharp resonant peaks in the density of states (DOS) near the host valence band maximum in energy. And these deliberately engineered DOS peaks result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of impurity-free system by a factor of 100 and 22, respectively. Additionally, with the simultaneous declining of carrier thermal conductivity, a potential 5-fold increase at least with Ce doping and more than 3 times increase with Pr doping in the thermoelectric figure of merit of β-Zn{sub 4}Sb{sub 3} at room temperature are achieved. The effective DOS restructuring strategy opens up new opportunities for thermoelectric power generation and waste heat recovery at large scale.

Influence of iron impurities on defected graphene

Energy Technology Data Exchange (ETDEWEB)

Faccio, Ricardo; Pardo, Helena [Centro NanoMat, Cryssmat-Lab, DETEMA, Polo Tecnológico de Pando, Facultad de Química, Universidad de la República, Cno. Saravia s/n, CP 91000 Pando (Uruguay); Centro Interdisciplinario en Nanotecnología, Química y Física de Materiales, Espacio Interdisciplinario, Universidad de la República, Montevideo (Uruguay); Araújo-Moreira, Fernando M. [Materials and Devices Group, Department of Physics, Universidade Federal de São Carlos, SP 13565-905 (Brazil); Mombrú, Alvaro W., E-mail: amombru@fq.edu.uy [Centro NanoMat, Cryssmat-Lab, DETEMA, Polo Tecnológico de Pando, Facultad de Química, Universidad de la República, Cno. Saravia s/n, CP 91000 Pando (Uruguay); Centro Interdisciplinario en Nanotecnología, Química y Física de Materiales, Espacio Interdisciplinario, Universidad de la República, Montevideo (Uruguay)

2015-03-01

Highlights: • The interaction among a multivacancy graphene system and iron impurities is studied. • The studied iron impurities were single atom and tetrahedral and octahedral clusters. • DFT calculations using the VASP code were performed. • The embedding of Fe affects the structure and electronic behavior in the graphene. • Half metal or semimetal behavior can be obtained, depending on the Fe impurities. - Abstract: The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism.

Influence of iron impurities on defected graphene

International Nuclear Information System (INIS)

Faccio, Ricardo; Pardo, Helena; Araújo-Moreira, Fernando M.; Mombrú, Alvaro W.

2015-01-01

Highlights: • The interaction among a multivacancy graphene system and iron impurities is studied. • The studied iron impurities were single atom and tetrahedral and octahedral clusters. • DFT calculations using the VASP code were performed. • The embedding of Fe affects the structure and electronic behavior in the graphene. • Half metal or semimetal behavior can be obtained, depending on the Fe impurities. - Abstract: The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism

Negligible Electronic Interaction between Photoexcited Electron-Hole Pairs and Free Electrons in Phosphorus-Boron Co-Doped Silicon Nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Limpens, Rens [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Neale, Nathan R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Fujii, Minoru [Kobe University; Gregorkiewicz, Tom [University of Amsterdam

2018-03-05

Phosphorus (P) and boron (B) co-doped Si nanocrystals (NCs) have raised interest in the optoelectronic industry due to their electronic tunability, optimal carrier multiplication properties, and straightforward dispersibility in polar solvents. Yet a basic understanding of the interaction of photoexcited electron-hole (e-h) pairs with new physical features that are introduced by the co-doping process (free carriers, defect states, and surface chemistry) is missing. Here, we present the first study of the ultrafast carrier dynamics in SiO2-embedded P-B co-doped Si NC ensembles using induced absorption spectroscopy through a two-step approach. First, the induced absorption data show that the large fraction of the dopants residing on the NC surface slows down carrier relaxation dynamics within the first 20 ps relative to intrinsic (undoped) Si NCs, which we interpret as enhanced surface passivation. On longer time-scales (picosecond to nanosecond regime), we observe a speeding up of the carrier relaxation dynamics and ascribe it to doping-induced trap states. This argument is deduced from the second part of the study, where we investigate multiexciton interactions. From a stochastic modeling approach we show that localized carriers, which are introduced by the P or B dopants, have minor electronic interactions with the photoexcited e-h pairs. This is understood in light of the strong localization of the introduced carriers on their original P- or B-dopant atoms, due to the strong quantum confinement regime in these relatively small NCs (<6 nm).

Deactivation of group III acceptors in silicon during keV electron irradiation

International Nuclear Information System (INIS)

Sah, C.; Sun, J.Y.; Tzou, J.J.; Pan, S.C.

1983-01-01

Experimental results on p-Si metal-oxide-semiconductor capacitors (MOSC's) are presented which demonstrate the electrical deactivation of the acceptor dopant impurity during 8-keV electron irradiation not only in boron but also aluminum and indium-doped silicon. The deactivation rates of the acceptors during the 8-keV electron irradiation are nearly independent of the acceptor impurity type. The final density of the remaining active acceptor approaches nonzero values N/sub infinity/, with N/sub infinity/(B) Al--H>In-H. These deactivation results are consistent with our hydrogen bond model. The thermal annealing or regeneration rate of the deactivated acceptors in the MOSC's irradiated by 8-keV electron is much smaller than that in the MOSC's that have undergone avalanche electron injection, indicating that the keV electron irradiation gives rise to stronger hydrogen-acceptor bond

Tuning electronic properties of In2O3 nanowires by doping control

International Nuclear Information System (INIS)

Lei, B.; Li, C.; Zhang, D.; Tang, D.; Zhou, C.

2004-01-01

We present two effective routes to tune the electronic properties of single-crystalline In 2 O 3 nanowires by controlling the doping. The first method involves using different O 2 concentrations during the synthesis. Lightly (heavily) doped nanowires were produced by using high (low) O 2 concentrations, respectively, as revealed by the conductances and threshold voltages of nanowire-based field-effect transistors. Our second method exploits post-synthesis baking, as baking heavily doped nanowires in ambient air led to suppressed conduction and a positive shift of the threshold voltage, whereas baking lightly doped nanowires in vacuum displayed the opposite behavior. Our approaches offer viable ways to tune the electronic properties of many nonstoichiometric metal oxide systems such as In 2 O 3 , SnO 2 , and ZnO nanowires for various applications

Modification of the electronic properties of As2Se3 films by erbium using ion-plasma sputtering method

International Nuclear Information System (INIS)

Prikhodko, O.Yu.; Sarsembinov, Sh.Sh.; Ryaguzov, A.P.; Maksimova, S.Ya.; Chuprynin, A.S.

2003-01-01

At present one of the vital problems of semiconductor materials studies is production of new light emitting materials for fiber optics, namely for light-emitting diode, emitting at room temperature in the range of minimum absorption of quartz optic fiber. It is well-known that heterostructures based on amorphous semiconductors, containing large concentrations of rare-earth elements have such properties. The method of ion-plasma co-sputtering (IPCM) of the original and doping materials allows us to obtain amorphous semiconductor films with large impurity concentration. This method was used to produce amorphous films of chalcogenide vitreous semiconductors (ChVS), doped with impurities of different chemical nature. But the capability of IPCM for ChVS doping with rare-earth elements has not been studied well yet. Therefore it is interesting to obtain amorphous films of arsenic selenide doped with erbium using IPCM and study its electronic properties. The films were produced using high frequency (13.56 MHz) ion-plasma co-sputtering of combined target of vitreous As 2 Se 3 and a metal. The sputtering of the target was conducted in argon atmosphere. Er concentration in the films varied between 0 and 4 atomic percent. Amorphism of the structure of the obtained films was monitored using X-ray diffraction methods. Electrical and optical properties of Er-doped As 2 Se 3 films and the charge carrier transportation processes were studied. It was determined that doped films significantly differ from the pure ones in the values of main electronic parameters: conductivity, energy activation of conductivity, optical band-gap, drift mobility of electrons and holes and mobility activation energy. Note that common rules of change of electronic parameters of As 2 Se 3 films affected by Er doping agree with the rules, established during modification of As 2 Se 3 films with dopes of transition metals with incomplete 3d-shell (Fe, Ni). Analysis of the obtained results showed that doing

Electron exchange between neutral and ionized impurity iron centers in vitreous arsenic selenide

Energy Technology Data Exchange (ETDEWEB)

Marchenko, A. V. [Herzen State Pedagogical University of Russia (Russian Federation); Terukov, E. I. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Egorova, A. Yu. [St.-Petersburg Mining University (Russian Federation); Kiselev, V. S.; Seregin, P. P., E-mail: ppseregin@mail.ru [Herzen State Pedagogical University of Russia (Russian Federation)

2017-04-15

Impurity iron atoms in vitreous arsenic-selenide As{sub 2}Se{sub 3} films modified by iron form one-electron donor centers with an ionization energy of 0.24 (3) eV (the energy is counted from the conduction-band bottom). The Fermi level is shifted with an increase in the iron concentration from the mid-gap to the donorlevel position of iron due to the filling of one-electron states of the acceptor type lying below the Fermi level. At an iron concentration of ≥3 at %, the electron-exchange process is observed between neutral and ionized iron centers resulting in a change both in the electron density and in the tensor of the electric-field gradient at iron-atom nuclei with increasing temperature above 350 K.

Effects of electronically neutral impurities on muonium in germanium

International Nuclear Information System (INIS)

Clawson, C.W.; Crowe, K.M.; Haller, E.E.; Rosenblum, S.S.; Brewer, J.H.

1983-04-01

Low-temperature measurements of muonium parameters in various germanium crystals have been performed. We have measured crystals with different levels of neutral impurities, with and without dislocations, and with different annealing histories. The most striking result is the apparent trapping of Mu by silicon impurities in germanium

Characterization of electronic charged states of P-doped Si quantum dots using AFM/Kelvin probe

International Nuclear Information System (INIS)

Makihara, Katsunori; Xu, Jun; Ikeda, Mitsuhisa; Murakami, Hideki; Higashi, Seiichiro; Miyazaki, Seiichi

2006-01-01

Phosphorous doping to Si quantum dots was performed by a pulse injection of 1% PH 3 diluted with He during the dot formation on thermally grown SiO 2 from thermal decomposition of pure SiH 4 , and electron charging to and discharging from P-doped Si dots were studied to characterize their electronic charged states using a Kelvin probe technique in atomic force microscopy (AFM). The potential change corresponding to the extraction of one electron from each of the P-doped Si dots was observed after applying a tip bias as low as + 0.2 V while for undoped Si dots, with almost the same size as P-doped Si dots, almost the same amount of the potential change was detectable only when the tip bias was increased to ∼ 1 V. It is likely that, for P-doped Si dots, the electron extraction from the conduction band occurs and results in a positively charged state with ionized P donor

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

International Nuclear Information System (INIS)

Majidi, R.; Ghafoori Tabrizi, K.; Jalili, S.

2009-01-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

Energy Technology Data Exchange (ETDEWEB)

Majidi, R. [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Ghafoori Tabrizi, K., E-mail: K-TABRIZI@sbu.ac.i [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Jalili, S. [Department of Chemistry, K.N. Toosi University of Technology, Tehran 16315-1618 (Iran, Islamic Republic of)

2009-11-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Electron irradiation response on Ge and Al-doped SiO 2 optical fibres

Science.gov (United States)

Yaakob, N. H.; Wagiran, H.; Hossain, I.; Ramli, A. T.; Bradley, D. A.; Hashim, S.; Ali, H.

2011-05-01

This paper describes the thermoluminescence response, sensitivity, stability and reproducibility of SiO 2 optical fibres with various electron energies and doses. The TL materials that comprise Al- and Ge-doped silica fibres were used in this experiment. The TL results are compared with those of the commercially available TLD-100. The doped SiO 2 optical fibres and TLD-100 are placed in a solid phantom and irradiated with 6, 9 and 12 MeV electron beams at doses ranging from 0.2 to 4.0 Gy using the LINAC at Hospital Sultan Ismail, Johor Bahru, Malaysia. It was found that the commercially available Al- and Ge-doped optical fibres have a linear dose-TL signal relationship. The intensity of TL response of Ge-doped fibre is markedly greater than that of the Al-doped fibre.

Electron irradiation response on Ge and Al-doped SiO2 optical fibres

International Nuclear Information System (INIS)

Yaakob, N.H.; Wagiran, H.; Hossain, I.; Ramli, A.T.; Bradley, D.A; Hashim, S.; Ali, H.

2011-01-01

This paper describes the thermoluminescence response, sensitivity, stability and reproducibility of SiO 2 optical fibres with various electron energies and doses. The TL materials that comprise Al- and Ge-doped silica fibres were used in this experiment. The TL results are compared with those of the commercially available TLD-100. The doped SiO 2 optical fibres and TLD-100 are placed in a solid phantom and irradiated with 6, 9 and 12 MeV electron beams at doses ranging from 0.2 to 4.0 Gy using the LINAC at Hospital Sultan Ismail, Johor Bahru, Malaysia. It was found that the commercially available Al- and Ge-doped optical fibres have a linear dose-TL signal relationship. The intensity of TL response of Ge-doped fibre is markedly greater than that of the Al-doped fibre.

Dipole moment and polarizability of impurity doped quantum dots under anisotropy, spatially-varying effective mass and dielectric screening function: Interplay with noise

Science.gov (United States)

Ghosh, Anuja; Ghosh, Manas

2018-01-01

Present work explores the profiles of polarizability (αp) and electric dipole moment (μ) of impurity doped GaAs quantum dot (QD) under the aegis of spatially-varying effective mass, spatially-varying dielectric constant and anisotropy of the system. Presence of noise has also been invoked to examine how its intervention further tunes αp and μ. Noise term maintains a Gaussian white feature and it has been incorporated to the system through two different roadways; additive and multiplicative. The various facets of influence of spatially-varying effective mass, spatially-varying dielectric constant and anisotropy on αp and μ depend quite delicately on presence/absence of noise and also on the mode through which noise has been administered. The outcomes of the study manifest viable routes to harness the dipole moment and polarizability of doped QD system through the interplay between noise, anisotropy and variable effective mass and dielectric constant of the system.

Enhanced electronic and magnetic properties by functionalization of monolayer GaS via substitutional doping and adsorption

Science.gov (United States)

Rahman, Altaf Ur; Rahman, Gul; Kratzer, Peter

2018-05-01

The structural, electronic, and magnetic properties of two-dimensional (2D) GaS are investigated using density functional theory (DFT). After confirming that the pristine 2D GaS is a non-magnetic, indirect band gap semiconductor, we consider N and F as substitutional dopants or adsorbed atoms. Except for N substituting for Ga (NGa), all considered cases are found to possess a magnetic moment. Fluorine, both in its atomic and molecular form, undergoes a highly exothermic reaction with GaS. Its site preference (FS or FGa) as substitutional dopant depends on Ga-rich or S-rich conditions. Both for FGa and F adsorption at the Ga site, a strong F–Ga bond is formed, resulting in broken bonds within the GaS monolayer. As a result, FGa induces p-type conductivity in GaS, whereas FS induces a dispersive, partly occupied impurity band about 0.5 e below the conduction band edge of GaS. Substitutional doping with N at both the S and the Ga site is exothermic when using N atoms, whereas only the more favourable site under the prevailing conditions can be accessed by the less reactive N2 molecules. While NGa induces a deep level occupied by one electron at 0.5 eV above the valence band, non-magnetic NS impurities in sufficiently high concentrations modify the band structure such that a direct transition between N-induced states becomes possible. This effect can be exploited to render monolayer GaS a direct-band gap semiconductor for optoelectronic applications. Moreover, functionalization by N or F adsorption on GaS leads to in-gap states with characteristic transition energies that can be used to tune light absorption and emission. These results suggest that GaS is a good candidate for design and construction of 2D optoelectronic and spintronics devices.

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

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

Science.gov (United States)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

A computational study on the electronic and field emission properties of Mg and Si doped AlN nanocones

Science.gov (United States)

Saedi, Leila; Soleymanabadi, Hamed; Panahyab, Ataollah

2018-05-01

Following an experimental work, we explored the effect of replacing an Al atom of an AlN nanocone by Si or Mg atom on its electronic and field emission properties using density functional theory calculations. We found that both Si-doping and Mg-doping increase the electrical conductivity of AlN nanocone, but their influences on the filed emission properties are significantly different. The Si-doping increases the electron concentration of AlN nanocone and results in a large electron mobility and a low work function, whereas Mg-doping leads to a high hole concentration below the conduction level and increases the work function in agreement with the experimental results. It is predicted that Si-doped AlN nanocones show excellent filed emission performance with higher emitted electron current density compared to the pristine AlN nanocone. But the Mg-doping meaningfully decreases the emitted electron current density from the surface of AlN nanocone. The Mg-doping can increase the work function about 41.9% and the Si-doping can decrease it about 6.3%. The Mg-doping and Si-doping convert the AlN nanocone to a p-type and n-type semiconductors, respectively. Our results explain in a molecular level what observed in the experiment.

Electrical transport, electrothermal transport, and effective electron mass in single-crystalline In2O3 films

Science.gov (United States)

Preissler, Natalie; Bierwagen, Oliver; Ramu, Ashok T.; Speck, James S.

2013-08-01

A comprehensive study of the room-temperature electrical and electrothermal transport of single-crystalline indium oxide (In2O3) and indium tin oxide (ITO) films over a wide range of electron concentrations is reported. We measured the room-temperature Hall mobility μH and Seebeck coefficient S of unintentionally doped and Sn-doped high-quality, plasma-assisted molecular-beam-epitaxy-grown In2O3 for volume Hall electron concentrations nH from 7×1016 cm-3 (unintentionally doped) to 1×1021 cm-3 (highly Sn-doped, ITO). The resulting empirical S(nH) relation can be directly used in other In2O3 samples to estimate the volume electron concentration from simple Seebeck coefficient measurements. The mobility and Seebeck coefficient were modeled by a numerical solution of the Boltzmann transport equation. Ionized impurity scattering and polar optical phonon scattering were found to be the dominant scattering mechanisms. Acoustic phonon scattering was found to be negligible. Fitting the temperature-dependent mobility above room temperature of an In2O3 film with high mobility allowed us to find the effective Debye temperature (ΘD=700 K) and number of phonon modes (NOPML=1.33) that best describe the polar optical phonon scattering. The modeling also yielded the Hall scattering factor rH as a function of electron concentration, which is not negligible (rH≈1.4) at nondegenerate electron concentrations. Fitting the Hall-scattering-factor corrected concentration-dependent Seebeck coefficient S(n) for nondegenerate samples to the numerical solution of the Boltzmann transport equation and to widely used, simplified equations allowed us to extract an effective electron mass of m*=(0.30±0.03)me (with free electron mass me). The modeled mobility and Seebeck coefficient based on polar optical phonon and ionized impurity scattering describes the experimental results very accurately up to electron concentrations of 1019 cm-3, and qualitatively explains a mobility plateau or local

Electrical, optical, and electronic properties of Al:ZnO films in a wide doping range

International Nuclear Information System (INIS)

Valenti, Ilaria; Valeri, Sergio; Benedetti, Stefania; Bona, Alessandro di; Lollobrigida, Valerio; Perucchi, Andrea; Di Pietro, Paola; Lupi, Stefano; Torelli, Piero

2015-01-01

The combination of photoemission spectroscopies, infrared and UV-VIS absorption, and electric measurements has allowed to clarify the mechanisms governing the conductivity and the electronic properties of Al-doped ZnO (AZO) films in a wide doping range. The contribution of defect-related in-gap states to conduction has been excluded in optimally doped films (around 4 at. %). The appearance of gap states at high doping, the disappearance of occupied DOS at Fermi level, and the bands evolution complete the picture of electronic structure in AZO when doped above 4 at. %. In this situation, compensating defects deplete the conduction band and increase the electronic bandgap of the material. Electrical measurements and figure of merit determination confirm the high quality of the films obtained by magnetron sputtering, and thus allow to extend their properties to AZO films in general

Electrical, optical, and electronic properties of Al:ZnO films in a wide doping range

Energy Technology Data Exchange (ETDEWEB)

Valenti, Ilaria; Valeri, Sergio [CNR, Istituto Nanoscienze, S3, Via G. Campi 213/a, 41125 Modena (Italy); Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via G. Campi 213/a, 41125 Modena (Italy); Benedetti, Stefania, E-mail: stefania.benedetti@unimore.it; Bona, Alessandro di [CNR, Istituto Nanoscienze, S3, Via G. Campi 213/a, 41125 Modena (Italy); Lollobrigida, Valerio [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome, Italy and Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Perucchi, Andrea; Di Pietro, Paola [INSTM Udr Trieste-ST and Elettra-Sincrotrone Trieste S.C.p.A., Area Science Park, I-34012 Trieste (Italy); Lupi, Stefano [CNR-IOM and Dipartimento di Fisica, Università di Roma Sapienza, P.le Aldo Moro 2, I-00185 Roma (Italy); Torelli, Piero [Laboratorio TASC, IOM-CNR, S.S. 14 km 163.5, Basovizza, I-34149 Trieste (Italy)

2015-10-28

The combination of photoemission spectroscopies, infrared and UV-VIS absorption, and electric measurements has allowed to clarify the mechanisms governing the conductivity and the electronic properties of Al-doped ZnO (AZO) films in a wide doping range. The contribution of defect-related in-gap states to conduction has been excluded in optimally doped films (around 4 at. %). The appearance of gap states at high doping, the disappearance of occupied DOS at Fermi level, and the bands evolution complete the picture of electronic structure in AZO when doped above 4 at. %. In this situation, compensating defects deplete the conduction band and increase the electronic bandgap of the material. Electrical measurements and figure of merit determination confirm the high quality of the films obtained by magnetron sputtering, and thus allow to extend their properties to AZO films in general.

Electron scattering in graphene by defects in underlying h-BN layer: First-principles transport calculations

Science.gov (United States)

Kaneko, Tomoaki; Ohno, Takahisa

2018-03-01

We investigate the electronic structure and the transport properties of graphene adsorbed onto h-BN with carbon impurities or atomic vacancies using density functional theory and the non-equilibrium Green's function method. We find that the transport properties are degraded due to carrier doping and scattering off of localized defect states in h-BN. When graphene is doped by introducing defects in h-BN, the transmission spectra become asymmetric owing to the reduction of the electronic density of states, which contributes significantly to the degradation of graphene transport properties as compared with the effect of defect levels.

Conduction electrons in acceptor-doped GaAs/GaAlAs heterostructures: a review

International Nuclear Information System (INIS)

Zawadzki, Wlodek; Raymond, Andre; Kubisa, Maciej

2016-01-01

We review magneto-optical and magneto-transport effects in GaAs/GaAlAs heterostructures doped in GaAlAs barriers with donors, providing two-dimensional (2D) electron gas (2DEG) in GaAs quantum wells (QWS), and additionally doped with smaller amounts of acceptors (mostly Be atoms) in the vicinity of 2DEG. One may also deal with residual acceptors (mostly C atoms). The behavior of such systems in the presence of a magnetic field differs appreciably from those doped in the vicinity of 2DEG with donors. Three subjects related to the acceptor-doped heterostructures are considered. First is the problem of bound states of conduction electrons confined to the vicinity of negatively charged acceptors by the joint effect of a QW and an external magnetic field parallel to the growth direction. A variational theory of such states is presented, demonstrating that an electron turning around a repulsive center has discrete energies above the corresponding Landau levels. Experimental evidence for the discrete electron energies comes from the work on interband photo-magneto-luminescence, intraband cyclotron resonance and quantum magneto-transport (the Quantum Hall and Shubnikov–de Haas effects). An electron rain-down effect at weak electric fields and a boil-off effect at strong electric fields are introduced. It is demonstrated, both theoretically and experimentally, that a negatively charged acceptor can localize more than one electron. The second subject describes experiment and theory of asymmetric quantized Hall and Shubnikov–de Haas plateaus in acceptor-doped GaAs/GaAlAs heterostructures. It is shown that the main features of the plateau asymmetry can be attributed to asymmetric density of Landau states in the presence of acceptors. However, at high magnetic fields, the rain-down effect is also at work. The third subject deals with the so-called disorder modes (DMs) in the cyclotron resonance of conduction electrons. The DMs originate from random distributions of

Plasmonic doped semiconductor nanocrystals: Properties, fabrication, applications and perspectives

Science.gov (United States)

Kriegel, Ilka; Scotognella, Francesco; Manna, Liberato

2017-02-01

Degenerately doped semiconductor nanocrystals (NCs) are of recent interest to the NC community due to their tunable localized surface plasmon resonances (LSPRs) in the near infrared (NIR). The high level of doping in such materials with carrier densities in the range of 1021cm-3 leads to degeneracy of the doping levels and intense plasmonic absorption in the NIR. The lower carrier density in degenerately doped semiconductor NCs compared to noble metals enables LSPR tuning over a wide spectral range, since even a minor change of the carrier density strongly affects the spectral position of the LSPR. Two classes of degenerate semiconductors are most relevant in this respect: impurity doped semiconductors, such as metal oxides, and vacancy doped semiconductors, such as copper chalcogenides. In the latter it is the density of copper vacancies that controls the carrier concentration, while in the former the introduction of impurity atoms adds carriers to the system. LSPR tuning in vacancy doped semiconductor NCs such as copper chalcogenides occurs by chemically controlling the copper vacancy density. This goes in hand with complex structural modifications of the copper chalcogenide crystal lattice. In contrast the LSPR of degenerately doped metal oxide NCs is modified by varying the doping concentration or by the choice of host and dopant atoms, but also through the addition of capacitive charge carriers to the conduction band of the metal oxide upon post-synthetic treatments, such as by electrochemical- or photodoping. The NIR LSPRs and the option of their spectral fine-tuning make accessible important new features, such as the controlled coupling of the LSPR to other physical signatures or the enhancement of optical signals in the NIR, sensing application by LSPR tracking, energy production from the NIR plasmon resonance or bio-medical applications in the biological window. In this review we highlight the recent advances in the synthesis of various different plasmonic

Microstructural and optical properties of Co doped NiO nanoparticles synthesized by auto combustion using NaOH as fuel

Science.gov (United States)

Parveen, Azra; Agrawal, Shraddha; Azam, Ameer

2018-05-01

The nanoparticles of 5% Co doped NiO were synthesized by auto-combustion method in aqueous medium using NaOH as a fuel. The obtained particles were characterized using X-ray diffraction studies XRD. The results of structural characterization shows the formation of Co doped Nickel oxide nanoparticles in single phase without any impurity. The optical absorption spectra of Co doped NiO sample recorded by UV-VIS spectrophotometer in the range of 200 to 800 nm have been presented. The variation of dielectric constant and dielectric loss has been studied as function of frequency. Co doping affects the optical properties and band gap. NiO can potentially be used in optical, electronic, catalytic materials, antimicrobial agent and super-paramagnetic devices.

Microscopic models of impurities in silicon

International Nuclear Information System (INIS)

Assali, L.V.C.

1985-01-01

The study of electronic structure of insulated and complex puntual impurities in silicon responsible by the appearing of deep energy levels in the forbiden band of semiconductor, is presented. The molecular cluster model with the treatment of surface orbitals by Watson sphere within the formalism of Xα multiple scattering method, was used. The electronic structures of three clusters representative of perfect silicon crystal, which were used for the impurity studies, are presented. The method was applied to analyse insulated impurities of substitutional and interstitial hydrogen (Si:H and Si:H i ), subtitutional and interstitial iron in neutral and positive charge states (Si:Fe 0 , + , Si:Fe 0 , + ) and substitutional gold in three charge states(Si,Au - , 0 , + ). The thetraedic interstitial defect of silicon (Si:Si i ) was also studied. The complex impurities: neighbour iron pair in the lattice (Si:Fe 2 ), substitutional gold-interstitial iron pair (Si:Au s Fe) and substitutional boron-interstitial hydrogen pair (Si:B s H i ), were analysed. (M.C.K.) [pt

On compensation in Si-doped AlN

Science.gov (United States)

Harris, Joshua S.; Baker, Jonathon N.; Gaddy, Benjamin E.; Bryan, Isaac; Bryan, Zachary; Mirrielees, Kelsey J.; Reddy, Pramod; Collazo, Ramón; Sitar, Zlatko; Irving, Douglas L.

2018-04-01

Controllable n-type doping over wide ranges of carrier concentrations in AlN, or Al-rich AlGaN, is critical to realizing next-generation applications in high-power electronics and deep UV light sources. Silicon is not a hydrogenic donor in AlN as it is in GaN; despite this, the carrier concentration should be controllable, albeit less efficiently, by increasing the donor concentration during growth. At low doping levels, an increase in the Si content leads to a commensurate increase in free electrons. Problematically, this trend does not persist to higher doping levels. In fact, a further increase in the Si concentration leads to a decrease in free electron concentration; this is commonly referred to as the compensation knee. While the nature of this decrease has been attributed to a variety of compensating defects, the mechanism and identity of the predominant defects associated with the knee have not been conclusively determined. Density functional theory calculations using hybrid exchange-correlation functionals have identified VAl+n SiAl complexes as central to mechanistically understanding compensation in the high Si limit in AlN, while secondary impurities and vacancies tend to dominate compensation in the low Si limit. The formation energies and optical signatures of these defects in AlN are calculated and utilized in a grand canonical charge balance solver to identify carrier concentrations as a function of Si content. The results were found to qualitatively reproduce the experimentally observed compensation knee. Furthermore, these calculations predict a shift in the optical emissions present in the high and low doping limits, which is confirmed with detailed photoluminescence measurements.

Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

International Nuclear Information System (INIS)

Tiutiunnyk, A.; Akimov, V.; Tulupenko, V.; Mora-Ramos, M.E.; Kasapoglu, E.; Ungan, F.; Sökmen, I.

2016-01-01

Electronic structure and optical properties in equilateral triangular GaAs/Al_0_._3Ga_0_._7As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

Sublimation Properties of Pentaerythritol Tetranitrate Single Crystals Doped with Its Homologs

Energy Technology Data Exchange (ETDEWEB)

Bhattacharia, Sanjoy K.; Maiti, Amitesh; Gee, Richard H.; Weeks, Brandon L.

2012-07-20

Pentaerythritol tetranitrate (PETN) is a secondary explosive used extensively in military and commercial applications. Coarsening of PETN during long-term storage changes the physical properties such as surface area and particle morphology which are important factors in initiation and performance. Doping of impurities was proposed to slow the coarsening process since impurities were shown to modify both the kinetic and thermodynamic properties. In this paper, we discuss how doping of PETN with its homologs of dipentaerythritol hexanitrate (diPEHN) and tripentaerytritol octanitrate (triPEON) affect kinetic and thermodynamic parameters. Pure and homolog doped PETN single crystals were prepared by solvent evaporation in acetone at room temperature. Doping concentrations for this study were 1000 ppm, 5000 ppm, and 10000 ppm. Activation energy and vapor pressure of pure and doped PETN single crystals were obtained from thermogravimetric analysis data.

Oxygen effects on the interfacial electronic structure of titanyl phthalocyanine film: p-Type doping, band bending and Fermi level alignment

International Nuclear Information System (INIS)

Nishi, Toshio; Kanai, Kaname; Ouchi, Yukio; Willis, Martin R.; Seki, Kazuhiko

2006-01-01

The effect of oxygen doping on titanyl phthalocyanine (TiOPc) film was investigated by ultraviolet photoelectron spectroscopy (UPS). The electronic structure of the interface formed between TiOPc films deposited on highly oriented pyrolytic graphite (HOPG) was clearly different between the films prepared in ultrahigh vacuum (UHV) and under O 2 atmosphere (1.3 x 10 -2 Pa). The film deposited in UHV showed downward band bending characteristic of n-type semiconductor, possibly due to residual impurities working as unintentional n-type dopants. On the other hand, the film deposited under O 2 atmosphere showed upward band bending characteristic of p-type semiconductor. Such trends, including the conversion from n- to p-type, are in excellent correspondence with reported field effect transistor characteristics of TiOPc, and clearly demonstrates that bulk TiOPc film was p-doped with oxygen. In order to examine the Fermi level alignment between TiOPc film and the substrate, the energy of the highest occupied molecular orbital (HOMO) of TiOPc relative to the Fermi level of the conductive substrate was determined for various substrates. The alignment between the Fermi level of conductive substrate and Fermi level of TiOPc film at fixed energy in the bandgap was not observed for the TiOPc film prepared in UHV, possibly because of insufficient charge density in the TiOPc film. This situation was drastically changed when the TiOPc film exposed to O 2 , and clear alignment of the Fermi level fixed at 0.6 eV above the HOMO with the Fermi level of the conducting substrate was observed, probably by p-type doping effect of oxygen. These are the first direct and quantitative information about bulk oxygen doping from the viewpoint of the electronic structure. These results suggest that similar band bending with Fermi level alignment may be also achieved for other organic semiconductors under practical device conditions, and also call for caution at the comparison of experimental

Effects of deep impurities and structural defects in polycrystalline silicon for photovoltaic applications

International Nuclear Information System (INIS)

Galluzzi, F.; Scafe, E.; Beghi, M.; Fossati, S.; Tincani, M.; Pizzini, S.

1985-01-01

An extensive experimental study of minority carrier recombination in CZ grown polycrystalline silicon intentionally doped with metallic impurities (Ti, V, Fe, Cr, Zr) is reported. Experimental values of average diffusion lengths have been compared with values calculated by a simple model of carrier recombination, taking into account the effects of impurities, grain boundaries and intragrain crystal defects. The results are fairly consistent and allow the determination of threshold densities for structural defects and deep impurities. The author's analysis gives a simple quantitative description of recombination processes in solar-grade silicon, as far as the average behaviour is concerned

Quenching of overcompensated Kondo impurities via channel asymmetry

International Nuclear Information System (INIS)

Schlottmann, P.; Lee, K.

1996-01-01

We consider a spin-1/2 impurity interacting with conduction electrons in two different orbital channels via an isotropic spin exchange. The exchange is the same for both channels, but a crystalline field breaks the symmetry between the orbital channels. This corresponds to a splitting of the conduction electron Γ 8 into two doublets in the quadrupolar Kondo effect and to the application of an external magnetic field in the electron assisted tunneling of an atom in a double-well potential. We study the ground-state properties of the impurity as a function of the magnetic and crystalline fields. The crystalline field quenches the critical behavior of the overcompensated fixed point: The impurity ground state is a singlet. (orig.)

Investigation of charge compensation in indium-doped tin dioxide by hydrogen insertion via annealing under humid conditions

Energy Technology Data Exchange (ETDEWEB)

Watanabe, Ken, E-mail: Watanabe.Ken@nims.go.jp [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); International Center for Young Scientists (ICYS-MANA), NIMS, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Ohsawa, Takeo; Ross, Emily M., E-mail: emross@hmc.edu; Adachi, Yutaka; Haneda, Hajime [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Sakaguchi, Isao; Takahashi, Ryosuke [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Department of Applied Science for Electronics and Materials, Kyushu University, 6-1 Kasuga-kouen Kasuga, Fukuoka 816-8580 (Japan); Bierwagen, Oliver, E-mail: bierwagen@pdi-berlin.de [Paul-Drude-Institute, Hausvogteiplatz 5-7, 10117 Berlin (Germany); Materials Department, University of California, Santa Barbara, California 93106 (United States); White, Mark E.; Tsai, Min-Ying; Speck, James S., E-mail: speck@ucsb.edu [Materials Department, University of California, Santa Barbara, California 93106 (United States); Ohashi, Naoki, E-mail: Ohashi.Naoki@nims.go.jp [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Department of Applied Science for Electronics and Materials, Kyushu University, 6-1 Kasuga-kouen Kasuga, Fukuoka 816-8580 (Japan); Materials Research Center for Element Strategy (MCES), Mailbox S2-13, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-0026 (Japan)

2014-03-31

The behavior of hydrogen (H) as an impurity in indium (In)-doped tin dioxide (SnO{sub 2}) was investigated by mass spectrometry analyses, with the aim of understanding the charge compensation mechanism in SnO{sub 2}. The H-concentration of the In-doped SnO{sub 2} films increased to (1–2) × 10{sup 19} cm{sup −3} by annealing in a humid atmosphere (WET annealing). The electron concentration in the films also increased after WET annealing but was two orders of magnitude less than their H-concentrations. A self-compensation mechanism, based on the assumption that H sits at substitutional sites, is proposed to explain the mismatch between the electron- and H-concentrations.

Modulation of electronic transport properties in armchair phosphorene nanoribbons by doping and edge passivation.

Science.gov (United States)

Guo, Caixia; Wang, Tianxing; Xia, Congxin; Liu, Yufang

2017-10-09

The electronic structures and transport properties of group IV atoms (C, Si, Ge)-doped armchair phosphorene nanoribbons (APNRs) are investigated using first-principles calculations, considering different edge passivation. The results show that the C, Si, Ge dopants can induce the transition occur from semiconductor to metal in the APNRs. The negative differential resistance (NDR) behavior in the doped APNR system is robust with respect to the doping concentration and edge passivation type. However, their current peak positions and peak-to-valley ratio (PVR) values are correlated with doping concentration and edge passivation type. In particular, for the C, Si-doped APNRs, the low bias NDR behavior with the PVR (10 5 -10 8 ) can be observed when doping concentration is low in the APNRs with the F and H edge passivation. These results may play an important role for the fabrication of future low power consumption nano-electronic devices.

Effect of Sr-doping of LaMnO3 spacer on modulation-doped two-dimensional electron gases at oxide interfaces

DEFF Research Database (Denmark)

Chen, Yunzhong; Gan, Yulin; Christensen, Dennis Valbjørn

2017-01-01

Modulation-doped oxide two-dimensional electron gas formed at the LaMnO3 (LMO) buffered disorderd-LaAlO3/SrTiO3 (d-LAO/LMO/STO) heterointerface provides new opportunities for electronics as well as quantum physics. Herein, we studied the dependence of Sr-doping of La1-xSrxMnO3 (LSMO, x = 0, 1/8, ...... of LSMO during the deposition of disordered LAO or that the energy levels of Mn 3d electrons at the interface of LSMO/STO are hardly varied even when changing the LSMO composition from LMO to SrMnO3....

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.

Origin of poor doping efficiency in solution processed organic semiconductors† †Electronic supplementary information (ESI) available: Additional details on sample characterization, quantum chemistry calculations to obtain transition dipole moments of the ions and determine the strength of the Coulomb interaction, two-dimensional correlation analysis has been provided. In addition, this document also contains details of the calculations used to simulate 2D electronic spectra. See DOI: 10.1039/c8sc00758f

Science.gov (United States)

Jha, Ajay; Duan, Hong-Guang; Tiwari, Vandana; Thorwart, Michael

2018-01-01

Doping is an extremely important process where intentional insertion of impurities in semiconductors controls their electronic properties. In organic semiconductors, one of the convenient, but inefficient, ways of doping is the spin casting of a precursor mixture of components in solution, followed by solvent evaporation. Active control over this process holds the key to significant improvements over current poor doping efficiencies. Yet, an optimized control can only come from a detailed understanding of electronic interactions responsible for the low doping efficiencies. Here, we use two-dimensional nonlinear optical spectroscopy to examine these interactions in the course of the doping process by probing the solution mixture of doped organic semiconductors. A dopant accepts an electron from the semiconductor and the two ions form a duplex of interacting charges known as ion-pair complexes. Well-resolved off-diagonal peaks in the two-dimensional spectra clearly demonstrate the electronic connectivity among the ions in solution. This electronic interaction represents a well resolved electrostatically bound state, as opposed to a random distribution of ions. We developed a theoretical model to recover the experimental data, which reveals an unexpectedly strong electronic coupling of ∼250 cm–1 with an intermolecular distance of ∼4.5 Å between ions in solution, which is approximately the expected distance in processed films. The fact that this relationship persists from solution to the processed film gives direct evidence that Coulomb interactions are retained from the precursor solution to the processed films. This memory effect renders the charge carriers equally bound also in the film and, hence, results in poor doping efficiencies. This new insight will help pave the way towards rational tailoring of the electronic interactions to improve doping efficiencies in processed organic semiconductor thin films. PMID:29896388

The characterization of tungsten disulfide single crystals doped with gold

International Nuclear Information System (INIS)

Dumcenco, D.O.; Huang, Y.S.; Tiong, K.K.; Liang, C.H.; Chen, C.H.

2007-01-01

Single crystals of WS 2 doped with gold (WS 2 :Au) have been grown by the chemical vapour transport method using iodine as a transporting agent. Hall measurements indicate that the samples are p-type in nature. The doping effect of the materials are characterized by conductivity, surface photovoltage and piezo reflectance measurements. The higher conductivity respect to that of the undoped one suggests that more charge carriers are available for conduction in the doped compound. The surface photovoltage spectrum reveals an impurity level located below the A exciton. The direct band-edge excitonic transition energies for WS 2 :Au show redshifts and the broadening parameters of the excitonic transition features increase due to impurity scattering. (authors)

Behaviour of superconductivity energetic characteristics in electron-doped cuprates. A simple model

International Nuclear Information System (INIS)

Kristoffel, N.; Rubin, P.

2008-01-01

A simple model to describe the energetic phase diagram of electron-doped cuprate superconductor is developed. Interband pairing operates between the UHB and the defect states created by doping and supplied by both extincting HB-s. Two defect subbands correspond to the (π,0) and (π/2,π/2) momentum regions. Extended doping quenches the bare normal state gaps (pseudogaps). Maximal transition temperature corresponds to overlapping bands ensemble intersected by the chemical potential. Illustrative results for T c , pseudo- and superconducting gaps are calculated on the whole doping scale. Major characteristic features on the phase diagram are reproduced. Anticipated manifestation of gaps doping dynamics is discussed

Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

Energy Technology Data Exchange (ETDEWEB)

Tiutiunnyk, A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Akimov, V. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Universidad de Medellín, Carrera 87 No 30-65 Medellín (Colombia); Tulupenko, V. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Mora-Ramos, M.E. [Centro de Investigación en Ciencias, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209 Cuernavaca, Morelos (Mexico); Kasapoglu, E. [Cumhuriyet University, Physics Department, 58140 Sivas (Turkey); Ungan, F. [Cumhuriyet University, Faculty of Technology, Deparment of Optical Engineering, 58140 Sivas (Turkey); Sökmen, I. [Department of Physics, Dokuz Eylül University, 35160 Buca, İzmir (Turkey); and others

2016-03-01

Electronic structure and optical properties in equilateral triangular GaAs/Al{sub 0.3}Ga{sub 0.7}As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

Survival of Verwey transition in gadolinium-doped ultrasmall magnetite nanoparticles.

Science.gov (United States)

Yeo, Sunmog; Choi, Hyunkyung; Kim, Chul Sung; Lee, Gyeong Tae; Seo, Jeong Hyun; Cha, Hyung Joon; Park, Jeong Chan

2017-09-28

We have demonstrated that the Verwey transition, which is highly sensitive to impurities, survives in anisotropic Gd-doped magnetite nanoparticles. Transmission electron microscopy analysis shows that the nanoparticles are uniformly distributed. X-ray photoelectron spectroscopy and EDS mapping analysis confirm Gd-doping on the nanoparticles. The Verwey transition of the Gd-doped magnetite nanoparticles is robust and the temperature dependence of the magnetic moment (zero field cooling and field cooling) shows the same behaviour as that of the Verwey transition in bulk magnetite, at a lower transition temperature (∼110 K). In addition, irregularly shaped nanoparticles do not show the Verwey transition whereas square-shaped nanoparticles show the transition. Mössbauer spectral analysis shows that the slope of the magnetic hyperfine field and the electric quadrupole splitting change at the same temperature, meaning that the Verwey transition occurs at ∼110 K. These results would provide new insights into understanding the Verwey transition in nano-sized materials.

On the Mott transition and the new metal-insulator transitions in doped covalent and polar crystals

International Nuclear Information System (INIS)

Dzhumanov, S.; Begimkulov, U.; Kurbanov, U.T.; Yavidov, B.Y.

2001-10-01

The Mott transition and new metal-insulator transitions (MIT's) and their distinctive features in doped covalent semiconductors and polar compounds are studied within the continuum model of extrinsic carrier self-trapping, the Hubbard impurity band model (with on-site Coulomb repulsion and screening effects) and the extrinsic (bi)polaronic band model (with short- and long-range carrier-impurity, impurity-phonon and carrier-phonon interactions and intercarrier correlation) using the appropriate tight-binding approximations and variational methods. We have shown the formation possibility of large-radius localized one- and two-carrier impurity (or defect) states and narrow impurity bands in the band gap and charge transfer gap of these carrier-doped systems. The extrinsic Mott-Hubbard and (bi)polaronic insulating gaps are calculated exactly. The proper criterions for Mott transition, extrinsic excitonic and (bi)polaronic MIT's are obtained. We have demonstrated that the Mott transition occurs in doped covalent semiconductors (i.e. Si and Ge) and some insulators with weak carrier-phonon coupling near the large-radius dopants. While, in doped polar compounds (e.g. oxide high-T c superconductors (HTSC) and related materials) the MIT's are new extrinsic (or intrinsic) (bi)polaronic MIT's. We have found that the anisotropy of the dielectric (or (bi)polaronic) properties of doped cuprate HTSC is responsible for smooth (or continuous) MIT's, stripe formation and suppression of high-T c superconductivity. Various experimental results on in-gap states, bands and MIT's in doped covalent semiconductors, oxide HTSC and related materials are in good agreement with the developed theory of Mott transition and new (bi)polaronic MIT's. (author)

Electronic and magnetic properties of SnS2 monolayer doped with 4d transition metals

Science.gov (United States)

Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Chen, Qiao; Wang, Ling-Ling

2017-09-01

We investigate the electronic structures and magnetic properties of SnS2 monolayers substitutionally doped with 4-d transition-metal through systematic first principles calculations. The doped complexes exhibit interesting electronic and magnetic behaviors, depending on the interplay between crystal field splitting, Hund's rule, and 4d levels. The system doped with Y is nonmagnetic metal. Both the Zr- and Pd-doped systems remain nonmagnetic semiconductors. Doping results in half-metallic states for Nb-, Ru-, Rh-, Ag, and Cd doped cases, and magnetic semiconductors for systems with Mo and Tc dopants. In particular, the Nb- and Mo-doped systems display long-ranged ferromagnetic ordering with Curie temperature above room temperature, which are primarily attributable to the double-exchange mechanism, and the p-d/p-p hybridizations, respectively. Moreover, The Mo-doped system has excellent energetic stability and flexible mechanical stability, and also possesses remarkable dynamic and thermal (500 K) stability. Our studies demonstrate that Nb- and Mo-doped SnS2 monolayers are promising candidates for preparing 2D diluted magnetic semiconductors, and hence will be a helpful clue for experimentalists.

Photoluminescence properties of boron doped InSe single crystals

International Nuclear Information System (INIS)

Ertap, H.; Bacıoğlu, A.; Karabulut, M.

2015-01-01

Undoped and boron doped InSe single crystals were grown by Bridgman–Stockbarger technique. The PL properties of undoped, 0.1% and 0.5% boron doped InSe single crystals have been investigated at different temperatures. PL measurements revealed four emission bands labeled as A, B, C and D in all the single crystals studied. These emission bands were associated with the radiative recombination of direct free excitons (n=1), impurity-band transitions, donor–acceptor recombinations and structural defect related band (impurity atoms, defects, defect complexes, impurity-vacancy complex etc.), respectively. The direct free exciton (A) bands of undoped, 0.1% and 0.5% boron doped InSe single crystals were observed at 1.337 eV, 1.335 eV and 1.330 eV in the PL spectra measured at 12 K, respectively. Energy positions and PL intensities of the emission bands varied with boron addition. The FWHM of direct free exciton band increases while the FWHM of the D emission band decreases with boron doping. Band gap energies of undoped and boron doped InSe single crystals were calculated from the PL measurements. It was found that the band gap energies of InSe single crystals decreased with increasing boron content. - Highlights: • PL spectra of InSe crystals have been studied as a function of temperature. • Four emission bands were observed in the PL spectra at low temperatures. • PL intensity and position of free exciton band vary with doping and temperature. • Temperature dependences of the bands observed in the PL spectra were analyzed