Optical spectroscopy of vacancy related defects in silicon carbide generated by proton irradiation

Energy Technology Data Exchange (ETDEWEB)

Kasper, C.; Sperlich, A.; Simin, D.; Astakhov, G.V. [Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); Kraus, H. [Japan Atomic EnergyAgency, Takasaki, Gunma (Japan); Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); Makino, T.; Sato, S.I.; Ohshima, T. [Japan Atomic EnergyAgency, Takasaki, Gunma (Japan); Dyakonov, V. [Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); ZAE Bayern, Wuerzburg (Germany)

2016-07-01

Defects in silicon carbide (SiC) received growing attention in recent years, because they are promising candidates for spin based quantum information processing. In this study we examine silicon vacancies in 4H-SiC crystals generated by proton irradiation. By the use of confocal microscopy the implantation depth of Si vacancies for varying proton energies can be verified. An important issue is to ascertain the nature and distribution of the defects. For this purpose, we use the characteristic photoluminescence spectrum of Si vacancies, whose intensity is proportional to the defect density. Using xyz-scans, where the photoluminescence at each mapping point is recorded, one can thus determine the vacancies nature and their distribution in the SiC crystal. Additionally we verify the nature of the examined defects by measuring their uniquely defined zero-field-splitting by using ODMR associated with defect spins.

Vacancy-type defects in In{sub x}Ga{sub 1−x}N grown on GaN templates probed using monoenergetic positron beams

Energy Technology Data Exchange (ETDEWEB)

Uedono, Akira [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Watanabe, Tomohito; Kimura, Shogo; Zhang, Yang; Lozac' h, Mickael [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Sang, Liwen; Sumiya, Masatomo [Wide Bandgap Material Group, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Ishibashi, Shoji [Nanosystem Research Institute (NRI) “RICS,” National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Oshima, Nagayasu; Suzuki, Ryoichi [Research Institute of Instrumentation Frontier, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan)

2013-11-14

Native defects in In{sub x}Ga{sub 1−x}N layers grown by metalorganic chemical vapor deposition were studied using monoenergetic positron beams. Measurements of Doppler broadening spectra of the annihilation radiation and lifetime spectra of positrons for a 200-nm-thick In{sub 0.13}Ga{sub 0.87}N layer showed that vacancy-type defects were introduced by InN alloying, and the major species of such defects was identified as complexes between a cation vacancy and nitrogen vacancies. The presence of the defects correlated with lattice relaxation of the In{sub 0.13}Ga{sub 0.87}N layer and the increase in photon emissions from donor-acceptor-pair recombination. The species of native defects in In{sub 0.06}Ga{sub 0.94}N layers was the same but its concentration was decreased by decreasing the InN composition. With the layer thickness increased from 120 nm to 360 nm, a defect-rich region was introduced in the subsurface region (<160 nm), which can be associated with layer growth with the relaxation of compressive stress.

Positron probing of open vacancy volume of phosphorus-vacancy complexes in float-zone n-type silicon irradiated by 0.9-MeV electrons and by 15-MeV protons

Energy Technology Data Exchange (ETDEWEB)

Arutyunov, Nikolay [Department of Physics, Martin Luther University Halle (Germany); Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Institute of Ion-Plasma and Laser Technologies (Institute of Electronics), Tashkent (Uzbekistan); Emtsev, Vadim; Oganesyan, Gagik [Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Elsayed, Mohamed [Department of Physics, Martin Luther University Halle (Germany); Faculty of Science, Department of Physics, Minia University (Egypt); Krause-Rehberg, Reinhard [Department of Physics, Martin Luther University Halle (Germany); Abrosimov, Nikolay [Leibniz Institute for Crystal Growth, Berlin (Germany); Kozlovski, Vitalii [St. Petersburg State Polytechnical University (Russian Federation)

2017-07-15

For the first time the samples, cut from the same wafer of crystals of float-zone silicon, n-FZ-Si(P) and n-FZ-Si(Bi), were subjected to irradiation with 0.9-MeV electrons and 15-MeV protons at RT for studying them by low-temperature positron annihilation lifetime spectroscopy. Measurements of Hall effect have been used for the materials characterization. The discussion is focused on the open vacancy volume (V{sub op}) of the thermally stable group-V-impurity-vacancy complexes comprising the phosphorus atoms; the bismuth-related vacancy complexes are briefly considered. The data of positron probing of PV pairs (E-centers), divacancies, and the thermally stable defects in the irradiated n-FZ-Si(P) materials are compared. Beyond a reliable detecting of the defect-related positron annihilation lifetime in the course of isochronal annealing at ∝ 500 C, the recovery of concentration of phosphorus-related shallow donor states continues up to ∝650-700 C. The open vacancy volumes V{sub op} to be characterized by long positron lifetimes Δτ{sub 2} ∝271-289 ps in (gr.-V-atom)-V{sub op} complexes are compared with theoretical data available for the vacancies, τ(V{sub 1}), and divacancies, τ(V{sub 2}). The extended semi-vacancies, 2V{sub s-ext}, and relaxed vacancies, 2V{sub inw}, are proposed as the open volume V{sub op} in (gr.-V-atom)-V{sub op} complexes. It is argued that at high annealing temperature the defect P{sub s}-V{sub op}-P{sub s} is decomposed. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Probing of O2 vacancy defects and correlated magnetic, electrical and photoresponse properties in indium-tin oxide nanostructures by spectroscopic techniques

Science.gov (United States)

Ghosh, Shyamsundar; Dev, Bhupendra Nath

2018-05-01

Indium-tin oxide (ITO) 1D nanostructures with tunable morphologies i.e. nanorods, nanocombs and nanowires are grown on c-axis (0 0 0 1) sapphire (Al2O3) substrate in oxygen deficient atmosphere through pulsed laser deposition (PLD) technique and the effect of oxygen vacancies on optical, electrical, magnetic and photoresponse properties is investigated using spectroscopic methods. ITO nanostructures are found to be enriched with significant oxygen vacancy defects as evident from X-ray photoelectron and Raman spectroscopic analysis. Photoluminescence spectra exhibited intense mid-band blue emission at wavelength of region of 400-450 nm due to the electronic transition from conduction band maxima (CBM) to the singly ionized oxygen-vacancy (VO+) defect level within the band-gap. Interestingly, ITO nanostructures exhibited significant room-temperature ferromagnetism (RTFM) and the magnetic moment found proportional to concentration of VO+ defects which indicates VO+ defects are mainly responsible for the observed RTFM in nanostructures. ITO nanowires being enriched with more VO+ defects exhibited strongest RTFM as compared to other morphologies. Current voltage (I-V) characteristics of ITO nanostructures showed an enhancement of current under UV light as compared to dark which indicates such 1D nanostructure can be used as photovoltaic material. Hence, the study shows that there is ample opportunity to tailor the properties of ITOs through proper defect engineering's and such photosensitive ferromagnetic semiconductors might be promising for spintronic and photovoltaic applications.

Positron annihilation lifetime in float-zone n-type silicon irradiated by fast electrons: a thermally stable vacancy defect

International Nuclear Information System (INIS)

Arutyunov, Nikolay; Emtsev, Vadim; Oganesyan, Gagik; Krause-Rehberg, Reinhard; Elsayed, Mohamed; Kozlovskii, Vitalii

2016-01-01

Temperature dependency of the average positron lifetime has been investigated for n-type float-zone silicon, n-FZ-Si(P), subjected to irradiation with 0.9 MeV electrons at RT. In the course of the isochronal annealing a new defect-related temperature-dependent pattern of the positron lifetime spectra has been revealed. Beyond the well known intervals of isochronal annealing of acceptor-like defects such as E-centers, divacancies and A-centers, the positron annihilation at the vacancy defects has been observed in the course of the isochronal annealing from ∝ 320 C up to the limit of reliable detecting of the defect-related positron annihilation lifetime at ≥ 500 C. These data correlate with the ones of recovery of the concentration of the charge carriers and their mobility which is found to continue in the course of annealing to ∝ 570 C; the annealing is accomplished at ∝650 C. A thermally stable complex consisting of the open vacancy volume and the phosphorus impurity atom, V_o_p-P, is suggested as a possible candidate for interpreting the data obtained by the positron annihilation lifetime spectroscopy. An extended couple of semi-vacancies, 2V_s_-_e_x_t, as well as a relaxed inwards a couple of vacancies, 2V_i_n_w, are suggested as the open vacancy volume V_o_p to be probed with the positron. It is argued that a high thermal stability of the V_s_-_e_x_t PV_s_-_e_x_t (or V_i_n_wPV_i_n_w_.) configuration is contributed by the efficiency of PSi_5 bonding. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Sellaiyan, S.; Uedono, A. [University of Tsukuba, Division of Applied Physics, Tsukuba, Ibaraki (Japan); Sivaji, K.; Janet Priscilla, S. [University of Madras, Department of Nuclear Physics, Chennai (India); Sivasankari, J. [Anna University, Department of Physics, Chennai (India); Selvalakshmi, T. [National Institute of Technology, Nanomaterials Laboratory, Department of Physics, Tiruchirappalli (India)

2016-10-15

Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F{sub 2} {sup 2+} and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F{sub 2} {sup 2+} to F{sup +} and this F{sup +} is converted into F centers at 416 nm. (orig.)

Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

Science.gov (United States)

Sellaiyan, S.; Uedono, A.; Sivaji, K.; Janet Priscilla, S.; Sivasankari, J.; Selvalakshmi, T.

2016-10-01

Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 °C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 °C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 °C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F2 2+ and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F2 2+ to F+ and this F+ is converted into F centers at 416 nm.

Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

International Nuclear Information System (INIS)

Sellaiyan, S.; Uedono, A.; Sivaji, K.; Janet Priscilla, S.; Sivasankari, J.; Selvalakshmi, T.

2016-01-01

Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F_2 "2"+ and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F_2 "2"+ to F"+ and this F"+ is converted into F centers at 416 nm. (orig.)

Electronic and magnetic properties of MoS2 nanoribbons with sulfur line vacancy defects

International Nuclear Information System (INIS)

Han, Yang; Zhou, Jian; Dong, Jinming

2015-01-01

Highlights: • We performed DFT calculations on Sulfur line defects embedded MoS 2 . • The defects induced bond strains are larger in the zigzag (ZZ) edge ones. • The ZZ ones are metals, having two degenerate ground states FM and AFM. • The armchair ones are nonmagnetic semiconductors. • The defects can induce some defect states in the electronic structures. - Abstract: Motivated by the recent experimental result that single sulfur vacancies in monolayer MoS 2 are mobile under the electron beam and easily agglomerate into the sulfur line vacancy defects [Physical Review B 88, 035301(2013)] , the structural, electronic and magnetic properties of one dimensional zigzag (ZZ) and armchair (AC) edge MoS 2 nanoribbons with single or double staggered sulfur line vacancy defects (hereafter, abbreviated as SV or DV, respectively), parallel to their edges, have been investigated systematically by density functional theory calculations. It is very interesting to find that the bond strains induced by the sulfur line vacancy defect can cause a much larger out-of plane distortions in the ZZ edge MoS 2 nanoribbon than in the AC edge counterpart. Besides, the defective ZZ edge MoS 2 nanoribbons with SV or DV are both metals, having their two respective degenerate ground states with the same energy, among which one is ferromagnetic (FM “ + +”) and the other is antiferromagnetic (AFM “ + −”). But the AC edge MoS 2 nanoribbons with SV or DV are both nonmagnetic semiconductors, having very different gap values. Finally, the sulfur line vacancy defects would induce some defect states in the electronic structures of the defective MoS 2 nanoribbons. All these important results could provide a new route of tuning the electronic properties of MoS 2 nanoribbons and its derivatives for their promising applications in nanoelectronics and optoelectronics

Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

Science.gov (United States)

Chen, Z. Q.; Betsuyaku, K.; Kawasuso, A.

2008-03-01

Vacancy defects in ZnO induced by electron irradiation were characterized by the Doppler broadening of annihilation radiation measurements together with the local density approximation calculations. Zinc vacancies (VZn) are responsible for positron trapping in the as-irradiated state. These are annealed out below 200°C . The further annealing at 400°C results in the formation of secondary defects attributed to the complexes composed of zinc vacancies and zinc antisites (VZn-ZnO) .

Electronic properties of graphene with single vacancy and Stone-Wales defects

International Nuclear Information System (INIS)

Zaminpayma, Esmaeil; Razavi, Mohsen Emami; Nayebi, Payman

2017-01-01

Highlights: • The electronic properties of graphene device with single vacancy (SV) and Stone-Wales (SW) defect have been studied. • The first principles calculations have been performed based on self-consistent charge density functional tight-binding. • The density of state, current voltage curves of pure graphene and graphene with SV and SW defects have been investigated. • Transmission spectrum of pristine graphene device and graphene with SV and SW defects has been examined. - Abstract: The first principles calculations have been performed based on self-consistent charge density functional tight-binding in order to examine the electronic properties of graphene with single vacancy (SV) and Stone-Wales (SW) defects. We have optimized structures of pristine graphene and graphene with SV and SW defects. The bond lengths, current-voltage curve and transmission probability have been calculated. We found that the bond length for relaxed graphene is 1.43 Å while for graphene with SV and SW defects the bond lengths are 1.41 Å and 1.33 Å, respectively. For the SV defect, the arrangement of atoms with three nearest neighbors indicates sp_2 bonding. While for SW defect, the arrangement of atoms suggests nearly sp bonding. From the current-voltage curve for graphene with defects we have determined that the behavior of the I–V curves is nonlinear. It is also found that the SV and SW defects cause to decrease the current compared to the pristine graphene case. Furthermore, the single vacancy defect reduces the current more than the Stone-Wales defect. Moreover, we observed that by increasing the voltage from zero to 1 V new peaks near Fermi level in the transmission probability curves have been created.

Electronic properties of graphene with single vacancy and Stone-Wales defects

Energy Technology Data Exchange (ETDEWEB)

Zaminpayma, Esmaeil [Physics Group, Qazvin Branch, Islamic Azad University, Qazvin (Iran, Islamic Republic of); Razavi, Mohsen Emami, E-mail: razavi246@gmail.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, P.O. Box 14665-678, Tehran (Iran, Islamic Republic of); Nayebi, Payman [Department of Physics, College of Technical and Engineering, Saveh Branch, Islamic Azad University, Saveh (Iran, Islamic Republic of)

2017-08-31

Highlights: • The electronic properties of graphene device with single vacancy (SV) and Stone-Wales (SW) defect have been studied. • The first principles calculations have been performed based on self-consistent charge density functional tight-binding. • The density of state, current voltage curves of pure graphene and graphene with SV and SW defects have been investigated. • Transmission spectrum of pristine graphene device and graphene with SV and SW defects has been examined. - Abstract: The first principles calculations have been performed based on self-consistent charge density functional tight-binding in order to examine the electronic properties of graphene with single vacancy (SV) and Stone-Wales (SW) defects. We have optimized structures of pristine graphene and graphene with SV and SW defects. The bond lengths, current-voltage curve and transmission probability have been calculated. We found that the bond length for relaxed graphene is 1.43 Å while for graphene with SV and SW defects the bond lengths are 1.41 Å and 1.33 Å, respectively. For the SV defect, the arrangement of atoms with three nearest neighbors indicates sp{sub 2} bonding. While for SW defect, the arrangement of atoms suggests nearly sp bonding. From the current-voltage curve for graphene with defects we have determined that the behavior of the I–V curves is nonlinear. It is also found that the SV and SW defects cause to decrease the current compared to the pristine graphene case. Furthermore, the single vacancy defect reduces the current more than the Stone-Wales defect. Moreover, we observed that by increasing the voltage from zero to 1 V new peaks near Fermi level in the transmission probability curves have been created.

Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

Energy Technology Data Exchange (ETDEWEB)

Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane [Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Mousseau, Normand [Département de Physique and RQMP, Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal (QC) H3C 3J7 (Canada); Becquart, Charlotte S. [UMET, UMR CNRS 8207, ENSCL, Université Lille I, 59655 Villeneuve d’Ascq cédex (France); El-Mellouhi, Fedwa, E-mail: felmellouhi@qf.org.qa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha (Qatar)

2016-07-28

Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways of CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.

The Correlation Between Dislocations and Vacancy Defects Using Positron Annihilation Spectroscopy

Science.gov (United States)

Pang, Jinbiao; Li, Hui; Zhou, Kai; Wang, Zhu

2012-07-01

An analysis program for positron annihilation lifetime spectra is only applicable to isolated defects, but is of no use in the presence of defective correlations. Such limitations have long caused problems for positron researchers in their studies of complicated defective systems. In order to solve this problem, we aim to take a semiconductor material, for example, to achieve a credible average lifetime of single crystal silicon under plastic deformation at different temperatures using positron life time spectroscopy. By establishing reasonable positron trapping models with defective correlations and sorting out four lifetime components with multiple parameters, as well as their respective intensities, information is obtained on the positron trapping centers, such as the positron trapping rates of defects, the density of the dislocation lines and correlation between the dislocation lines, and the vacancy defects, by fitting with the average lifetime with the aid of Matlab software. These results give strong grounds for the existence of dislocation-vacancy correlation in plastically deformed silicon, and lay a theoretical foundation for the analysis of positron lifetime spectra when the positron trapping model involves dislocation-related defects.

Annihilation momentum density of positrons trapped at vacancy-type defects in metals and alloys

International Nuclear Information System (INIS)

Bansil, A.; Prasad, R.; Benedek, R.

1988-01-01

Positron annihilation, especially the angular correlation of annihilation radiation, is a powerful tool for investigating the electronic spectra of ordered as well as defected materials. The tendency of positrons to trap at vacancy-type defects should enable this technique to study the local environment of such defects. However, we need to develop a theoretical basis for calculating the two-photon annihilation momentum density rho/sub 2gamma/(p-vector). We have recently formulated and implemented a theory of rho/sub 2gamma/(p-vector) from vacancy-type defects in metals and alloys. This article gives an outline of our approach together with a few of our results. Section 2 summarizes the basic equations for evaluating rho/sub 2gamma/(p-vector). Our Green's function-based approach is nonperturbative and employs a realistic (one-particle) muffin-tin Hamiltonian for treating electrons and positrons. Section 3 presents and discusses rho/sub 2gamma/(p-vector) results for a mono-vacancy in Cu. We have neglected the effects of electron-positron correlations and of lattice distortion around the vacancy. Section 4 comments briefly on the question of treating defects such as divacancies and metal-impurity complexes in metals and alloys. Finally, in Section 5, we remark on the form of rho/sub 2gamma/(p-vector) for a mono-vacancy in jellium. 2 figs

Zn-vacancy related defects in ZnO grown by pulsed laser deposition

Science.gov (United States)

Ling, F. C. C.; Luo, C. Q.; Wang, Z. L.; Anwand, W.; Wagner, A.

2017-02-01

Undoped and Ga-doped ZnO (002) films were grown c-sapphire using the pulsed laser deposition (PLD) method. Znvacancy related defects in the films were studied by different positron annihilation spectroscopy (PAS). These included Doppler broadening spectroscopy (DBS) employing a continuous monenergetic positron beam, and positron lifetime spectroscopy using a pulsed monoenergetic positron beam attached to an electron linear accelerator. Two kinds of Znvacancy related defects namely a monovacancy and a divacancy were identified in the films. In as-grown undoped samples grown with relatively low oxygen pressure P(O2)≤1.3 Pa, monovacancy is the dominant Zn-vacancy related defect. Annealing these samples at 900 oC induced Zn out-diffusion into the substrate and converted the monovacancy to divacancy. For the undoped samples grown with high P(O2)=5 Pa irrespective of the annealing temperature and the as-grown degenerate Ga-doped sample (n=1020 cm-3), divacancy is the dominant Zn-vacancy related defect. The clustering of vacancy will be discussed.

Electronic and magnetic properties of MoS{sub 2} nanoribbons with sulfur line vacancy defects

Energy Technology Data Exchange (ETDEWEB)

Han, Yang [Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Zhou, Jian [National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093 (China); Dong, Jinming, E-mail: jdong@nju.edu.cn [Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China)

2015-08-15

Highlights: • We performed DFT calculations on Sulfur line defects embedded MoS{sub 2}. • The defects induced bond strains are larger in the zigzag (ZZ) edge ones. • The ZZ ones are metals, having two degenerate ground states FM and AFM. • The armchair ones are nonmagnetic semiconductors. • The defects can induce some defect states in the electronic structures. - Abstract: Motivated by the recent experimental result that single sulfur vacancies in monolayer MoS{sub 2} are mobile under the electron beam and easily agglomerate into the sulfur line vacancy defects [Physical Review B 88, 035301(2013)] , the structural, electronic and magnetic properties of one dimensional zigzag (ZZ) and armchair (AC) edge MoS{sub 2} nanoribbons with single or double staggered sulfur line vacancy defects (hereafter, abbreviated as SV or DV, respectively), parallel to their edges, have been investigated systematically by density functional theory calculations. It is very interesting to find that the bond strains induced by the sulfur line vacancy defect can cause a much larger out-of plane distortions in the ZZ edge MoS{sub 2} nanoribbon than in the AC edge counterpart. Besides, the defective ZZ edge MoS{sub 2} nanoribbons with SV or DV are both metals, having their two respective degenerate ground states with the same energy, among which one is ferromagnetic (FM “ + +”) and the other is antiferromagnetic (AFM “ + −”). But the AC edge MoS{sub 2} nanoribbons with SV or DV are both nonmagnetic semiconductors, having very different gap values. Finally, the sulfur line vacancy defects would induce some defect states in the electronic structures of the defective MoS{sub 2} nanoribbons. All these important results could provide a new route of tuning the electronic properties of MoS{sub 2} nanoribbons and its derivatives for their promising applications in nanoelectronics and optoelectronics.

Oxygen vacancy defects in Ta{sub 2}O{sub 5} showing long-range atomic re-arrangements

Energy Technology Data Exchange (ETDEWEB)

Guo, Yuzheng; Robertson, John [Engineering Department, Cambridge University, Cambridge CB2 1PZ (United Kingdom)

2014-03-17

The structure, formation energy, and energy levels of the various oxygen vacancies in Ta{sub 2}O{sub 5} have been calculated using the λ phase model. The intra-layer vacancies give rise to unusual, long-range bonding rearrangements, which are different for each defect charge state. The 2-fold coordinated intra-layer vacancy is the lowest cost vacancy and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. The unusual bonding rearrangements lead to low oxygen migration barriers, which are useful for resistive random access memory applications.

Phase stability and the arsenic vacancy defect in InxGa1−xAs

KAUST Repository

Murphy, S. T.

2011-11-18

The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1−xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

Phase stability and the arsenic vacancy defect in InxGa1−xAs

KAUST Repository

Murphy, S. T.; Chroneos, Alexander; Grimes, R. W.; Jiang, C.; Schwingenschlö gl, Udo

2011-01-01

The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1−xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

Vacancy defects in electron irradiated RPV steels studied by positron lifetime

Energy Technology Data Exchange (ETDEWEB)

Moser, P; Li, X H [CEA Centre d` Etudes de Grenoble, 38 (France). Dept. de Recherche Fondamentale sur la Matiere Condensee; Akamatsu, M; Van Duysen, J C [Electricite de France (EDF), 77 - Ecuelles (France)

1994-12-31

Specimens of French RPV (reactor pressure vessels) steels at different rates of segregation have been irradiated at 150 and 288 deg C with 3 MeV electrons (irradiation dose: 4*10{sup 19} e-/cm{sup 2}). Vacancy defects are studied by positron lifetime measurements before and after irradiation and at each step of isochronal annealing. After 150 deg C irradiation, a recovery step is observed in both specimens, for annealing treatments in the range 220-370 deg C and is attributed to the dissociation of vacancy-impurity complexes. The size of vacancy clusters never overcome 10 empty atomic volumes. If ``fresh`` dislocations are created just before irradiation, big vacancy clusters could be formed. After 288 deg C irradiation, small vacancy cluster of 4-10 empty atomic volumes are observed. (authors). 3 figs., 7 refs.

Studies on intrinsic defects related to Zn vacancy in ZnO nanoparticles

International Nuclear Information System (INIS)

Singh, V.P.; Das, D.; Rath, Chandana

2013-01-01

Graphical abstract: Display Omitted Highlights: ► Williamson–Hall analysis of ZnO indicates strain in the lattice and size is of 20 nm. ► PL shows a broad emission peak in visible range due to native defects. ► Raman active modes corresponding to P6 3 mc and a few additional modes are observed. ► FTIR detects few local vibrational modes of hydrogen attached to zinc vacancies. ► V Zn -H and Zn + O divacancies are confirmed by PAS. -- Abstract: ZnO being a well known optoelectronic semiconductor, investigations related to the defects are very promising. In this report, we have attempted to detect the defects in ZnO nanoparticles synthesized by the conventional coprecipitation route using various spectroscopic techniques. The broad emission peak observed in photoluminescence spectrum and the non zero slope in Williamson–Hall analysis indicate the defects induced strain in the ZnO lattice. A few additional modes observed in Raman spectrum could be due to the breakdown of the translation symmetry of the lattice caused by defects and/or impurities. The presence of impurities can be ruled out as XRD pattern shows pure wurtzite structure. The presence of the vibrational band related to the Zn vacancies (V Zn ), unintentional hydrogen dopants and their complex defects confirm the defects in ZnO lattice. Positron life time components τ 1 and τ 2 additionally support V Zn attached to hydrogen and to a cluster of Zn and O di-vacancies respectively.

Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications

Science.gov (United States)

Pan, Xiaoyang; Yang, Min-Quan; Fu, Xianzhi; Zhang, Nan; Xu, Yi-Jun

2013-04-01

Titanium dioxide (TiO2), as an important semiconductor metal oxide, has been widely investigated in the field of photocatalysis. The properties of TiO2, including its light absorption, charge transport and surface adsorption, are closely related to its defect disorder, which in turn plays a significant role in the photocatalytic performance of TiO2. Among all the defects identified in TiO2, oxygen vacancy is one of the most important and is supposed to be the prevalent defect in many metal oxides, which has been widely investigated both by theoretical calculations and experimental characterizations. Here, we give a short review on the existing strategies for the synthesis of defective TiO2 with oxygen vacancies, and the defect related properties of TiO2 including structural, electronic, optical, dissociative adsorption and reductive properties, which are intimately related to the photocatalytic performance of TiO2. In particular, photocatalytic applications with regard to defective TiO2 are outlined. In addition, we offer some perspectives on the challenge and new direction for future research in this field. We hope that this tutorial minireview would provide some useful contribution to the future design and fabrication of defective semiconductor-based nanomaterials for diverse photocatalytic applications.Titanium dioxide (TiO2), as an important semiconductor metal oxide, has been widely investigated in the field of photocatalysis. The properties of TiO2, including its light absorption, charge transport and surface adsorption, are closely related to its defect disorder, which in turn plays a significant role in the photocatalytic performance of TiO2. Among all the defects identified in TiO2, oxygen vacancy is one of the most important and is supposed to be the prevalent defect in many metal oxides, which has been widely investigated both by theoretical calculations and experimental characterizations. Here, we give a short review on the existing strategies for the

Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

Science.gov (United States)

Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

2017-06-01

A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

Thermodynamic, electronic, and magnetic properties of intrinsic vacancy defects in antiperovskite Ca3SnO

Science.gov (United States)

Batool, Javaria; Alay-e-Abbas, Syed Muhammad; Amin, Nasir

2018-04-01

The density functional theory based total energy calculations are performed to examine the effect of charge neutral and fully charged intrinsic vacancy defects on the thermodynamic, electronic, and magnetic properties of Ca3SnO antiperovskite. The chemical stability of Ca3SnO is evaluated with respect to binary compounds CaO, CaSn, and Ca2Sn, and the limits of atomic chemical potentials of Ca, Sn, and O atoms for stable synthesis of Ca3SnO are determined within the generalized gradient approximation parametrization scheme. The electronic properties of the pristine and the non-stoichiometric forms of this compound have been explored and the influence of isolated intrinsic vacancy defects (Ca, Sn, and O) on the structural, bonding, and electronic properties of non-stoichiometric Ca3SnO are analyzed. We also predict the possibility of achieving stable ferromagnetism in non-stoichiometric Ca3SnO by means of charge neutral tin vacancies. From the calculated total energies and the valid ranges of atomic chemical potentials, the formation energetics of intrinsic vacancy defects in Ca3SnO are evaluated for various growth conditions. Our results indicate that the fully charged calcium vacancies are thermodynamically stable under the permissible Sn-rich condition of stable synthesis of Ca3SnO, while tin and oxygen vacancies are found to be stable under the extreme Ca-rich condition.

Phononic thermal conductivity in silicene: the role of vacancy defects and boundary scattering

Science.gov (United States)

Barati, M.; Vazifehshenas, T.; Salavati-fard, T.; Farmanbar, M.

2018-04-01

We calculate the thermal conductivity of free-standing silicene using the phonon Boltzmann transport equation within the relaxation time approximation. In this calculation, we investigate the effects of sample size and different scattering mechanisms such as phonon–phonon, phonon-boundary, phonon-isotope and phonon-vacancy defect. We obtain some similar results to earlier works using a different model and provide a more detailed analysis of the phonon conduction behavior and various mode contributions. We show that the dominant contribution to the thermal conductivity of silicene, which originates from the in-plane acoustic branches, is about 70% at room temperature and this contribution becomes larger by considering vacancy defects. Our results indicate that while the thermal conductivity of silicene is significantly suppressed by the vacancy defects, the effect of isotopes on the phononic transport is small. Our calculations demonstrate that by removing only one of every 400 silicon atoms, a substantial reduction of about 58% in thermal conductivity is achieved. Furthermore, we find that the phonon-boundary scattering is important in defectless and small-size silicene samples, especially at low temperatures.

Vacancy-acceptor complexes in germanium produced by ion implantation

Energy Technology Data Exchange (ETDEWEB)

Feuser, U.; Vianden, R. (Inst. fuer Strahlen- und Kernphysik, Univ. Bonn (Germany)); Alves, E.; Silva, M.F. da (Dept. de Fisica, ICEN/LNETI, Sacavem (Portugal)); Szilagyi, E.; Paszti, F. (Central Research Inst. for Physics, Hungarian Academy of Sciences, Budapest (Hungary)); Soares, J.C. (Centro de Fisica Nuclear, Univ. Lisbon (Portugal))

1991-07-01

Combining results obtained by the {gamma}-{gamma} perturbed angular correlation method, Rutherford backscattering and elastic recoil detection of hydrogen, a defect complex formed in germanium by indium implantation is identified as a vacancy trapped by the indium probe. (orig.).

A study of vacancy-type defects in B+-implanted SiO2/Si by a slow positron beam

International Nuclear Information System (INIS)

Uedono, Akira; Tanigawa, Shoichiro; Sugiura, Jun; Ogasawara, Makoto.

1989-01-01

Variable-energy (0∼30 keV) positron beam studies have been carried out on 80 keV B + -implanted SiO 2 (43 nm)/Si specimens. Doppler broadening profiles of the positron annihilation as a function of the incident positron energy were shown to be quite sensitive for the detection of vacancy-type defects introduced by B + -implantation. The average depth of the defected regions was found to shift towards the surface of the specimen with increasing the dose of B + ions. This effect is attributed to the accumulation of vacancy-type defects at the SiO 2 /Si interface. Dominant defect species were identified as vacancy clusters by their annealing stage. (author)

In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap.

Science.gov (United States)

Urita, Koki; Suenaga, Kazu; Sugai, Toshiki; Shinohara, Hisanori; Iijima, Sumio

2005-04-22

Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release.

In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap

International Nuclear Information System (INIS)

Urita, Koki; Suenaga, Kazu; Iijima, Sumio; Sugai, Toshiki; Shinohara, Hisanori

2005-01-01

Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release

Probing condensed matter physics with magnetometry based on nitrogen-vacancy centres in diamond

Science.gov (United States)

Casola, Francesco; van der Sar, Toeno; Yacoby, Amir

2018-01-01

The magnetic fields generated by spins and currents provide a unique window into the physics of correlated-electron materials and devices. First proposed only a decade ago, magnetometry based on the electron spin of nitrogen-vacancy (NV) defects in diamond is emerging as a platform that is excellently suited for probing condensed matter systems; it can be operated from cryogenic temperatures to above room temperature, has a dynamic range spanning from direct current to gigahertz and allows sensor-sample distances as small as a few nanometres. As such, NV magnetometry provides access to static and dynamic magnetic and electronic phenomena with nanoscale spatial resolution. Pioneering work has focused on proof-of-principle demonstrations of its nanoscale imaging resolution and magnetic field sensitivity. Now, experiments are starting to probe the correlated-electron physics of magnets and superconductors and to explore the current distributions in low-dimensional materials. In this Review, we discuss the application of NV magnetometry to the exploration of condensed matter physics, focusing on its use to study static and dynamic magnetic textures and static and dynamic current distributions.

Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2

International Nuclear Information System (INIS)

Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

2016-01-01

Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In 2 O 3 and SnO 2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies. (paper)

Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2

Science.gov (United States)

Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

2016-06-01

Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

Stability, magnetic and electronic properties of cobalt–vacancy defect pairs in graphene: A first-principles study

International Nuclear Information System (INIS)

Raji, Abdulrafiu T.; Lombardi, Enrico B.

2015-01-01

We report a first-principles investigation of the structural, electronic and magnetic properties of cobalt–vacancy defect complexes in graphene, within the framework of density-functional theory (DFT), incorporating DFT+U. Specifically, we consider the interactions of cobalt and vacancies in graphene, at varying separations and sub-lattices. We show that it is energetically favorable for substitutional Co in graphene to trap an additional vacancy in graphene, forming a Co–vacancy complex. In all the configurations considered, the most stable configuration is when the Co atom is embedded in a divacancy. The magnetic moment induced on the cobalt atom varies as the vacancy–cobalt separation changes, depending not only on the separation, but also on the sub-lattice of the vacancy relative to cobalt. Furthermore, for each separation and sub-lattice considered, the linear density of states of graphene is modified such that Dirac point is either not discernible or has shifted above the Fermi energy. Since individual vacancies or transition metal (TM) atoms, such as cobalt in graphene, have mostly been studied in isolation up to now, ignoring possible transition metal–vacancy interactions, these results have important implications to the fundamental understanding of TM–vacancy defect interactions in graphene

Vacancy-type defects in TiO2/SiO2/SiC dielectric stacks

Science.gov (United States)

Coleman, P. G.; Burrows, C. P.; Mahapatra, R.; Wright, N. G.

2007-07-01

Open-volume (vacancy-type) point defects have been observed in ˜80-nm-thick titanium dioxide films grown on silicon dioxide/4H silicon carbide substrates as stacks with high dielectric constant for power device applications, using variable-energy positron annihilation spectroscopy. The concentration of vacancies decreases as the titanium dioxide growth temperature is increased in the range from 700to1000°C, whereas grain boundaries form in the polycrystalline material at the highest growth temperatures. It is proposed that the optimal electrical performance for films grown at 800°C reflects a balance between decreasing vacancy concentration and increasing grain boundary formation. The concentration of vacancies at the silicon dioxide/silicon carbide interface appears to saturate after 2.5h oxidation at 1150°C. A supplementary result suggests that the quality of the 10-μm-thick deposited silicon carbide epilayer is compromised at depths of about 2μm and beyond, possibly by the migration of impurities and/or other defects from the standard-grade highly doped 4H silicon carbide wafer beneath the epilayer during oxidation.

First-principles study of Cu adsorption on vacancy-defected/Au-doped graphene

Science.gov (United States)

Liu, Yang; An, Libao; Gong, Liang

2018-04-01

To enhance the interaction between Cu and graphene in graphene reinforced Cu matrix composites, the first principles calculation was carried out to study the adsorption of Cu atoms on graphene. P-type doping and n-type doping were formed, respectively, on vacancy-defected and Au-doped graphene based on band structure analysis, and this was verified by subsequent investigation on density of states. A computation on charge transfer confirmed that p-type doping could promote the electron transport between Cu and graphene, while n-type doping would prevent it. In addition, adsorption energy and Mulliken population analysis revealed that both vacancy defects and Au doping could improve the stability of the Cu-graphene system. The research conducted in this paper provides useful guidance for the preparation of Cu/graphene composites.

Annealing of the Sb-vacancy and a closely related radiation induced defect in n-type germanium

Science.gov (United States)

Barnard, Abraham W.; Auret, F. D.; Meyer, W. E.

2018-04-01

Deep level transient spectroscopy was used to study the defects induced by alpha-particle irradiation from an Am241 source in antimony doped n-type germanium. Previous investigations of the well know Sb-vacancy defect have led to the discovery of a second defect with very similar emission properties, referred to as the E‧. Although both defects have similar emission rates, they have very different annealing properties. In this study we further investigated these properties of the E‧ in Sb doped samples irradiated at 270 K with alpha particles from an Am241 source. Laplace deep level transient spectroscopy was used to determine the concentration of each defect. An isothermal annealing study of the E‧ was carried out in the temperature range 300 K to 325 K in 5 K increments, while the Sb-vacancy was annealed out completely at 410 K onwards, long after the E‧ was completely annealed out. The annealing activation energy was determined through isothermal annealing profiles for both the Sb-Vacancy and the E‧ as 1.05 eV and 0.73 eV respectively with a prefactor of 2.05 × 109 s-1 and 2.7 × 108 s-1.

Characterization of vacancy type defects in Electronic Materials by Positron Lifetime and Age-Momentum Correlation Spectroscopy

Science.gov (United States)

Suzuki, Ryoichi; Ohdaira, Toshiyuki

2002-03-01

Positron annihilation spectroscopy is known to be sensitive to vacancy type defects. At the National Institute of Advanced Industrial Science and Technology (AIST) Japan, the authors have developed a measurement system which enables us to perform depth-selective positron annihilation lifetime spectroscopy (PALS) and positron age-momentum correlation (AMOC) spectroscopy with an intense slow positron beam. PALS gives us information on the size of vacancies whereas AMOC gives us information on not only vacancy sizes but also impurities or chemical environments. Using this system, we have carried out defect characterization experiments on various electronic materials, e.g. ion implanted Si, SiO2/Si, MOS, CVD or SOD (spin-on-dielectric) grown low dielectric insulator films, etc.

Identification of the gallium vacancy-oxygen pair defect in GaN

International Nuclear Information System (INIS)

Son, N. T.; Hemmingsson, C. G.; Janzen, E.; Paskova, T.; Evans, K. R.; Usui, A.; Morishita, N.; Ohshima, T.; Isoya, J.; Monemar, B.

2009-01-01

Cation vacancies like V Ga , V Al and their complexes with oxygen are predicted to be abundant in III-nitrides and to play an important role in nonradiative recombination. Appearing in triple or double negatively charged states, they are not paramagnetic and have not so far been detected by magnetic resonance even under illumination. In this Brief Report, we demonstrate an efficient way to make cation vacancy defects in GaN detectable by electron paramagnetic resonance and present our identification of the V Ga O N pair in GaN which is the model material for the III-nitrides and their alloys.

Helium interaction with vacancy-type defects created in silicon carbide single crystal

Science.gov (United States)

Linez, F.; Gilabert, E.; Debelle, A.; Desgardin, P.; Barthe, M.-F.

2013-05-01

Generation of He bubbles or cavities in silicon carbide is an important issue for the use of this material in nuclear and electronic applications. To understand the mechanisms prior to the growth of these structures, an atomic-scale study has been conducted. 6H-SiC single crystals have been implanted with 50 keV-He ions at 2 × 1014 and 1015 cm-2 and successively annealed at various temperatures from 150 to 1400 °C. After each annealing, the defect distributions in the samples have been probed by positron annihilation spectroscopy. Four main evolution stages have been evidenced for the two investigated implantation fluences: at (1) 400 °C for both fluences, (2) at 850 °C for the low fluence and 950 °C for the high one, (3) at 950 °C for the low fluence and 1050 °C for the high one and (4) at 1300 °C for both fluences. The perfect correlation between the positron annihilation spectroscopy and the thermodesorption measurements has highlighted the He involvement in the first two stages corresponding respectively to its trapping by irradiation-induced divacancies and the detrapping from various vacancy-type defects generated by agglomeration processes.

Helium interaction with vacancy-type defects created in silicon carbide single crystal

Energy Technology Data Exchange (ETDEWEB)

Linez, F., E-mail: florence.linez@aalto.fi [CEMHTI CNRS, 3A rue de la Férollerie, 45071 Orléans (France); Gilabert, E. [CENBG, U.R.A. 451 CNRS, Université de Bordeaux I, BP120, Le Haut Vigneau, 33175 Gradignan Cedex (France); Debelle, A. [CSNSM, Univ. Paris-Sud, CNRS-IN2P3, 91405 Orsay Campus (France); Desgardin, P.; Barthe, M.-F. [CEMHTI CNRS, 3A rue de la Férollerie, 45071 Orléans (France)

2013-05-15

Generation of He bubbles or cavities in silicon carbide is an important issue for the use of this material in nuclear and electronic applications. To understand the mechanisms prior to the growth of these structures, an atomic-scale study has been conducted. 6H–SiC single crystals have been implanted with 50 keV-He ions at 2 × 10{sup 14} and 10{sup 15} cm{sup −2} and successively annealed at various temperatures from 150 to 1400 °C. After each annealing, the defect distributions in the samples have been probed by positron annihilation spectroscopy. Four main evolution stages have been evidenced for the two investigated implantation fluences: at (1) 400 °C for both fluences, (2) at 850 °C for the low fluence and 950 °C for the high one, (3) at 950 °C for the low fluence and 1050 °C for the high one and (4) at 1300 °C for both fluences. The perfect correlation between the positron annihilation spectroscopy and the thermodesorption measurements has highlighted the He involvement in the first two stages corresponding respectively to its trapping by irradiation-induced divacancies and the detrapping from various vacancy-type defects generated by agglomeration processes.

The effect of alloying elements on the vacancy defect evolution in electron-irradiated austenitic Fe-Ni alloys studied by positron annihilation

Energy Technology Data Exchange (ETDEWEB)

Druzhkov, A.P. [Institute of Metal Physics, Ural Branch RAS, 18 Kovalevskaya St., 620041 Ekaterinburg (Russian Federation)], E-mail: druzhkov@imp.uran.ru; Perminov, D.A.; Davletshin, A.E. [Institute of Metal Physics, Ural Branch RAS, 18 Kovalevskaya St., 620041 Ekaterinburg (Russian Federation)

2009-01-31

The vacancy defect evolution under electron irradiation in austenitic Fe-34.2 wt% Ni alloys containing oversized (aluminum) and undersized (silicon) alloying elements was investigated by positron annihilation spectroscopy at temperatures between 300 and 573 K. It is found that the accumulation of vacancy defects is considerably suppressed in the silicon-doped alloy. This effect is observed at all the irradiation temperatures. The obtained results provide evidence that the silicon-doped alloy forms stable low-mobility clusters involving several Si and interstitial atoms, which are centers of the enhanced recombination of migrating vacancies. The clusters of Si-interstitial atoms also modify the annealing of vacancy defects in the Fe-Ni-Si alloy. The interaction between small vacancy agglomerates and solute Al atoms is observed in the Fe-Ni-Al alloy under irradiation at 300-423 K.

Study of vacancy-type defects by positron annihilation in ultrafine-grained aluminum severely deformed at room and cryogenic temperatures

International Nuclear Information System (INIS)

Su, L.H.; Lu, C.; He, L.Z.; Zhang, L.C.; Guagliardo, P.; Tieu, A.K.; Samarin, S.N.; Williams, J.F.; Li, H.J.

2012-01-01

Commercial-purity aluminum was processed by equal-channel angular pressing (ECAP) at room temperature (RT-ECAP) and cryogenic temperature (CT-ECAP) with liquid nitrogen cooling between two successive passes. It was found that the RT-ECAPed samples showed equiaxed microstructure after 4 and 8 ECAP passes, while the CT-ECAPed samples displayed slightly elongated microstructure and slightly smaller grain size. Moreover, the CT-ECAPed samples had higher hardness values than the RT-ECAPed samples subjected to the same amount of deformation. Positron annihilation lifetime spectroscopy (PALS) was used to investigate the evolution of vacancy-type defects during the ECAP deformation process. The results showed that three types of defects existed in the ECAPed samples: vacancies associated with dislocations, bulk monovacancies and bulk divacancies. The CT-ECAPed samples had a higher fraction of monovacancies and divacancies. These two types of defects are the major vacancy-type defects that can work as dislocation pinning centers and induce hardening, resulting in higher hardness values in the CT-ECAPed samples. A quantitative relationship between material hardness and the defect concentration and defect diffusion coefficient has been established.

Dependence of the electrical properties of defective single-walled carbon nanotubes on the vacancy density

International Nuclear Information System (INIS)

Luo Yu-Pin; Tien Li-Gan; Tsai Chuen-Horng; Lee Ming-Hsien; Li Feng-Yin

2011-01-01

The relationship between the electric properties and the vacancy density in single-walled carbon nanotubes has been investigated from first principles as well as the dependence of the influencing range of a vacancy in the nanotube on the nanotube chirality. Compared with the long-range interaction of the vacancies in a single-walled carbon nanotube with non-zero chiral angle, a much shorter interaction was found between vacancies in a zigzag single-walled carbon nanotube. In this study, we investigated the bandstructure fluctuations caused by the nanotube strain, which depends on both the vacancy density and the tube chirality. These theoretical results provide new insight to understand the relationship between the local deformation of a defective single-walled carbon nanotube and its measurable electronic properties. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Vacancy-type defects and their annealing processes in ion-implanted Si studied by a variable-energy positron beam

International Nuclear Information System (INIS)

Uedono, A.; Wei, L.; Tanigawa, S.; Sugiura, J.; Ogasawara, M.

1992-01-01

Vacancy-type defects in B + -, P + - and Si + -ion implanted SiO 2 (43 nm)/Si(100) and Si(100) were studied by a variable-energy positron beam. Depth distributions of vacancy-type defects were obtained from measurements of Doppler broadening profiles of the positron annihilation as a function of incident positron energy. For 200-keV P + -implanted specimen with a dose of 5 x 10 13 P/cm 2 , the damaged layers induced by ion-implantation were found to extend far beyond the stopping range of P-atoms. For 80-keV B + -implanted SiO 2 (43 nm)/Si(100) specimens with different ion-currents, an increase of the ion-current introduced a homogeneous amorphous layer in the subsurface region. Dominant defect species in B + - and P + -implanted specimen were identified as vacancy clusters from their annealing behavior. (author)

First-principle study of SO{sub 2} molecule adsorption on Ni-doped vacancy-defected single-walled (8,0) carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Li, Wei; Lu, Xiao-Min; Li, Guo-Qing; Ma, Juan-Juan; Zeng, Peng-Yu; Chen, Jun-Fang; Pan, Zhong-Liang; He, Qing-Yu

2016-02-28

Graphical abstract: These two figures reflect the orbital bonding between SO{sub 2} molecule and the SV-2-CNT and Ni-SV-2-CNT. Which indicated the feasibility of making the sensors for SO{sub 2} molecule detecting with introducing vacancies, Ni atoms or combination of them. - Highlights: • The paper reports the effects of vacancy and Ni doping vacancy on CNT adsorbing SO{sub 2}. • Vacancies and Ni doping vacancies both can improve the sensitivity of CNT to SO{sub 2}. • Vacancies and Ni-doped vacancies CNTs are candidate material for SO{sub 2} detecting. - Abstract: To explore the possible way of detecting the poisonous gas SO{sub 2}, we have investigated the interactions between SO{sub 2} molecule and modified (8,0) single-walled carbon nanotubes by using the density functional theory (DFT) method. The adsorption energies, interaction distances, changes of geometric and electronic structures were all analyzed to investigate the sensitivity of variety of models of CNTs with Ni doping, vacancies, and a combination of them toward SO{sub 2} molecule. From our investigations, we found that SO{sub 2} molecule was more likely to be absorbed on vacancy-defected CNTs with relatively higher adsorption energy and shorter binding distance compared with the perfect CNTs. In addition, after doping Ni atom on the vacancies, the modified CNTs which were not very much sensitivity to SO{sub 2} molecule could become much sensitivity to it. In other words, the number of sensitive adsorption sites increased. The partial density of states (PDOS) and the electron concentration of the adsorption systems suggested the strong electrons interaction between SO{sub 2} molecule and defected or Ni-doped defected CNTs. Therefore the vacancies and Ni-doped vacancies CNTs had the potential capacities to make the sensors for SO{sub 2} molecule detecting.

Detection of oxygen vacancy defect states in capacitors with ultrathin Ta2O5 films by zero-bias thermally stimulated current spectroscopy

International Nuclear Information System (INIS)

Lau, W.S.; Leong, L.L.; Han, Taejoon; Sandler, Nathan P.

2003-01-01

Defect state D (0.8 eV) was experimentally detected in Ta 2 O 5 capacitors with ultrathin (physical thickness 2 O 5 films using zero-bias thermally stimulated current spectroscopy and correlated with leakage current. Defect state D can be more efficiently suppressed by using N 2 O rapid thermal annealing (RTA) instead of using O 2 RTA for postdeposition annealing and by using TiN instead of Al for top electrode. We believe that defect D is probably the first ionization level of the oxygen vacancy deep double donor. Other important defects are Si/O-vacancy complex single donors and C/O-vacancy complex single donors

Synthesis and characterization of magnesium oxide nanocrystallites and probing the vacancy-type defects through positron annihilation studies

Science.gov (United States)

Das, Anjan; Mandal, Atis Chandra; Roy, Soma; Prashanth, Pendem; Ahamed, Sk Izaz; Kar, Subhrasmita; Prasad, Mithun S.; Nambissan, P. M. G.

2016-09-01

Magnesium oxide nanocrystallites exhibit certain abnormal characteristics when compared to those of other wide band gap oxide semiconductors in the sense they are most prone to water absorption and formation of a hydroxide layer on the surface. The problem can be rectified by heating and pure nanocrystallites can be synthesized with controllable sizes. Inevitably the defect properties are distinctly divided between two stages, the one with the hydroxide layer (region I) and the other after the removal of the layer by annealing (region II). The lattice parameters, the optical band gap and even the positron annihilation characteristics are conspicuous by their distinct behavior in the two stages of the surface configurations of nanoparticles. While region I was specific with the formation of positronium-hydrogen complexes that drastically altered the defect-specific positron lifetimes, pick-off annihilation of orthopositronium atoms marked region II. The vacancy clusters within the nanocrystallites also trapped positrons. They agglomerated due to the effect of the higher temperatures and resulted in the growth of the nanocrystallites. The coincidence Doppler broadening spectroscopic measurements supported these findings and all the more indicated the trapping of positrons additionally into the neutral divacancies and negatively charged trivacancies. This is apart from the Mg2+ monovacancies which acted as the dominant trapping centers for positrons.

Chemical analysis using coincidence Doppler broadening and supporting first-principles theory: Applications to vacancy defects in compound semiconductors

International Nuclear Information System (INIS)

Makkonen, I.; Rauch, C.; Mäki, J.-M.; Tuomisto, F.

2012-01-01

The Doppler broadening of the positron annihilation radiation contains information on the chemical environment of vacancy defects trapping positrons in solids. The measured signal can, for instance, reveal impurity atoms situated next to vacancies. As compared to integrated quantities such as the positron annihilation rate or the annihilation line shape parameters, the full Doppler spectrum measured in the coincidence mode contains much more useful information for defect identification. This information, however, is indirect and complementary understanding is needed to fully interpret the results. First-principles calculations are a valuable tool in the analysis of measured spectra. One can construct an atomic-scale model for a given candidate defect, calculate from first principles the corresponding Doppler spectrum, and directly compare results between experiment and theory. In this paper we discuss recent examples of successful combinations of coincidence Doppler broadening measurements and supporting first-principles calculations. These demonstrate the predictive power of state-of-the-art calculations and the usefulness of such an approach in the chemical analysis of vacancy defects.

Solutions to defect-related problems in implanted silicon by controlled injection of vacancies by high-energy ion irradiation

International Nuclear Information System (INIS)

Roth, E.G.; Holland, O.W.; Duggan, J.L.

1999-01-01

Amorphization and a dual implant technique have been used to manipulate residual defects that persist following implantation and post-implant thermal treatments. Residual defects can often be attributed to ion-induced defect excesses. A defect is considered to be excess when it occurs in a localized region at a concentration greater than its complement. Sources of excess defects include spatially separated Frenkel pairs, excess interstitials resulting from the implanted atoms, and sputtering. Preamorphizing prior to dopant implantation has been proposed to eliminate dopant broadening due to ion channeling as well as dopant diffusion during subsequent annealing. However, transient-enhanced diffusion (TED) of implanted boron has been observed in pre-amorphized Si. The defects driving this enhanced boron diffusion are thought to be the extended interstitial-type defects that form below the amorphous-crystalline interface during implantation. A dual implantation process was applied in an attempt to reduce or eliminate this interfacial defect band. High-energy, ion implantation is known to inject a vacancy excess in this region. Vacancies were implanted at a concentration coincident with the excess interstitials below the a-c interface to promote recombination between the two defect species. Preliminary results indicate that a critical fluence, i.e., a sufficient vacancy concentration, will eliminate the interstitial defects. The effect of the reduction or elimination of these interfacial defects upon TED of boron will be discussed. Rutherford backscattering/channeling and cross section transmission electron microscopy analyses were used to characterize the defect structure within the implanted layer. Secondary ion mass spectrometry was used to profile the dopant distributions. copyright 1999 American Institute of Physics

Positron annihilation study of vacancy-type defects in fast-neutron-irradiated MgO·nAl2O3

International Nuclear Information System (INIS)

Rahman, Abu Zayed Mohammad Saliqur; Li, Zhuoxin; Cao, Xingzhong; Wang, Baoyi; Wei, Long; Xu, Qiu; Atobe, Kozo

2014-01-01

Highlights: •Detection of Al monovacancy by positron lifetime spectroscopy in fast neutron-irradiated MgO·nAl 2 O 3 (n=2). •Concentration of defects is also estimated for Al monovacancy. •O atom peak was observed by using coincidence Doppler broadening spectroscopy. -- Abstract: The positron lifetimes of fast-neutron-irradiated MgO·nAl 2 O 3 single crystals were measured to investigate the formation of cation vacancies. Al monovacancy was possibly observed in samples irradiated by fast neutrons at ultra-low temperatures. Additionally, vacancy-oxygen complex centers were possibly observed in samples irradiated at higher temperatures and fast neutron fluences. Coincidence Doppler broadening (CDB) spectra were measured to obtain information regarding the vicinity of vacancy-type defects. A peak at approximately 11 × 10 −3 m 0 c was observed, which may be due to the presence of oxygen atoms in the neighborhood of the vacancies

Defect recovery in proton irradiated Ti-modified stainless steel probed by positron annihilation

Energy Technology Data Exchange (ETDEWEB)

Arunkumar, J.; Abhaya, S.; Rajaraman, R.; Amarendra, G. [Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu 603102 (India); Nair, K.G.M. [Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu 603102 (India)], E-mail: kgmn@igcar.gov.in; Sundar, C.S.; Raj, Baldev [Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu 603102 (India)

2009-02-28

The defect recovery in proton irradiated Ti-modified D9 steel has been studied by positron annihilation isochronal and isothermal annealing measurements. D9 samples have been irradiated with 3 MeV protons followed by isochronal annealing at various temperatures in the range of 323 to 1273 K. The dramatic decrease in positron annihilation parameters, viz. positron lifetime and Doppler S-parameter, around 500 K indicates the recovery of vacancy-defects. A clear difference in the recovery beyond 700 K is observed between solution annealed and cold worked state of D9 steel due to the precipitation of TiC in the latter. Isothermal annealing studies have been carried out at the temperature wherein vacancies distinctly migrate. Assuming a singly activated process for defect annealing, the effective activation energy for vacancy migration is estimated to be 1.13 {+-} 0.08 eV.

The effect of Ga vacancies on the defect and magnetic properties of Mn-doped GaN

International Nuclear Information System (INIS)

Kang, Joongoo; Chang, K. J.

2007-01-01

We perform first-principles theoretical calculations to investigate the effect of the presence of Ga vacancy on the defect and magnetic properties of Mn-doped GaN. When a Ga vacancy (V Ga ) is introduced to the Mn ions occupying the Ga lattice sites, a charge transfer occurs from the Mn d band to the acceptor levels of V Ga , and strong Mn-N bonds are formed between the Mn ion and the N atoms in the neighborhood of V Ga . The charge transfer and chemical bonding effects significantly affect the defect and magnetic properties of Mn-doped GaN. In a Mn-V Ga complex, which consists of a Ga vacancy and one Mn ion, the dangling bond orbital of the N atom involved in the Mn-N bond is electrically deactivated, and the remaining dangling bond orbitals of V Ga lead to the shallowness of the defect level. When a Ga vacancy forms a complex with two Mn ions located at a distance of about 6 A, which corresponds to the percolation length in determining the Curie temperature in diluted Mn-doped GaN, the Mn d band is broadened and the density of states at the Fermi level is reduced due to two strong Mn-N bonds. Although the broadening and depopulation of the Mn d band weaken the ferromagnetic stability between the Mn ions, the ferromagnetism is still maintained because of the lack of antiferromagnetic superexchange interactions at the percolation length

Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

Science.gov (United States)

Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

2017-01-01

Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

Oxygen-vacancy defects on BaTiO3 (001) surface: a quantum chemical study

International Nuclear Information System (INIS)

Duque, Carlos; Stashans, Arvids

2003-01-01

A quantum-chemical study of technologically important BaTiO 3 crystal and oxygen-vacancy defects on its (001) surface is reported in the present work. The computations are made using a quantum-chemical method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation is obtained for a pure BaTiO 3 by means of the periodic large unit cell (LUC) model and using an automated geometry optimisation procedure. The same technique is employed to study the electronic and structural properties of the material due to the presence of an O vacancy and F centre (two electrons trapped in an oxygen vacancy). The computations are carried out for both cubic and tetragonal lattices

Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy

KAUST Repository

Haldar, Soumyajyoti; Pujari, Bhalchandra S.; Bhandary, Sumanta; Cossu, Fabrizio; Eriksson, Olle; Kanhere, Dilip G.; Sanyal, Biplab

2014-01-01

In this work, we have studied the chemical and magnetic interactions of Fen (n=1–6) clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab initio density functional calculations

A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals

International Nuclear Information System (INIS)

Stashans, Arvids; Serrano, Sheyla; Medina, Paul

2006-01-01

Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO 3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results

A local environment approach for deep-level defects in semiconductors: Application to the vacancy in silicon

International Nuclear Information System (INIS)

Wang Yongliang; Lindefelt, U.

1987-04-01

A local environment approach for calculation of the electronic structure of localized defects in semiconductors is described. The method starts out from a description of localized orbitals or tight-binding model for semiconductors and is based on the recursion method of Haydock. A repeated symmetrical supercell containing 686 atoms plus defects is formed, both the translational and point-group symmetry of the crystal are fully exploited. In this paper, we report an application of this approach to an undistorted isolated vacancy by using a self-consistent Hamiltonian. A bound state of T 2 symmetry at 0.87 eV above the valence-band edge and a number of band resonances within the valence-band were extracted using Lanczos algorithm and a continued-fraction representation of the local density of states. It was found that the T 2 symmetry gap state is mainly p-like and most of the wavefunction for one of the A 1 symmetry resonances is concentrated on the vacant site and another concentrated on the first neighbors of the vacancy. From the small shifts of the band edges of silicon with a vacancy, we can conclude that the supercell is big enough and the interaction between the defects of different supercells is negligible. (author). 37 refs, 12 figs

Exploring of defects in He+ implanted Si(100) by slow positron beam

International Nuclear Information System (INIS)

Zhang Tianhao; Weng Huimin; Fan Yangmei; Du Jiangfeng; Zhou Xianyi; Han Rongdian; Zhang Miao; Lin Chenglu

2001-01-01

Si(100) crystal implanted by 5 x 10 16 cm -2 , 140 keV He + was probed by slow positron beam, and defect distribution along depth was obtained from the relation between S parameter and positron incidence energy. The near surface region of implanted sample was only slightly damaged. Small vacancies and vacancy clusters less than 1 nm in diameter were the dominant defects, while the deeper region around the He + projected range was heavily damaged and had dense larger helium micro-bubbles and microvoids. Thermal anneal study at different temperatures showed that low temperature annealing could remove most vacancy-type defects effectively. However, annealing at high temperature enlarged the diameters of micro-bubbles and microvoids

Defect production and formation of helium-vacancy clusters due to cascades in α-iron

International Nuclear Information System (INIS)

Yang, L.; Zu, X.T.; Xiao, H.Y.; Gao, F.; Heinisch, H.L.; Kurtz, R.J.

2007-01-01

Displacement cascades are simulated by molecular dynamics methods in α-Fe containing different concentrations of substitutional He atoms. Primary knock-on atom (PKA) energies, E p , from 0.5 to 5 keV are considered at the irradiation temperature of 100 K. The concentration of He in Fe varies from 1 to 5 at%, and the results are compared with the simulations performed in pure α-Fe. We find that the total number of point defects increases with increasing He concentration. The present studies reveal the formation and the configurations of He-vacancy clusters in the cascades of α-Fe. Furthermore, the production efficiency of He-vacancy clusters increases with increasing He concentration and PKA energy. The nucleation mechanisms of He-vacancy clusters in displacement cascades are discussed in detail

Zinc Vacancy Formation and its Effect on the Conductivity of ZnO

Science.gov (United States)

Khan, Enamul; Weber, Marc; Langford, Steve; Dickinson, Tom

2010-03-01

Exposing single crystal ZnO to 193-nm ArF excimer laser radiation can produce metallic zinc nanoparticles along the surface. The particle production mechanism appears to involve interstitial-vacancy pair formation in the near-surface bulk. Conductivity measurements made with one probe inside the laser spot and the other outside show evidence for rectifying behavior. Positron annihilation spectroscopy confirms the presence of Zn vacancies. We suggest that Zn vacancies are a possible source of p-type behavior in irradiated ZnO. Quadrupole mass spectroscopy shows that both oxygen and zinc are emitted during irradiation. Electron-hole pair production has previously been invoked to account for particle desorption from ZnO during UV illumination. Our results suggest that preexisting and laser-generated defects play a critical role in particle desorption and Zn vacancy formation.

Identification of nickel-vacancy defects by combining experimental and ab initio simulated photocurrent spectra

Science.gov (United States)

Londero, E.; Bourgeois, E.; Nesladek, M.; Gali, A.

2018-06-01

There is a continuous search for solid state spin qubits operating at room temperature with excitation in the infrared communication bandwidth. Recently, we have introduced the photoelectric detection of magnetic resonance (PDMR) to read the electron spin state of nitrogen-vacancy (NV) centers in diamond, a technique which is promising for applications in quantum information technology. By measuring the photoionization spectra on a diamond crystal, we found two ionization thresholds of unknown origin. On the same sample we also observed absorption and photoluminescence signatures that were identified in the literature as Ni-associated defects. We performed ab initio calculations of the photoionization cross section of the nickel split-vacancy complex (NiV) and N-related defects in their relevant charge states and fitted the concentration of these defects to the measured photocurrent spectrum, which led to a surprising match between experimental and calculated spectra. This study enabled us to identify the two unknown ionization thresholds with the two acceptor levels of NiV. Because the excitation of NiV is in the infrared, the photocurrent detected from the paramagnetic NiV color centers is a promising way towards the design of electrically readout qubits.

Positron annihilation study of vacancy-type defects in fast-neutron-irradiated MgO·nAl2O3

Science.gov (United States)

Rahman, Abu Zayed Mohammad Saliqur; Li, Zhuoxin; Cao, Xingzhong; Wang, Baoyi; Wei, Long; Xu, Qiu; Atobe, Kozo

2014-09-01

The positron lifetimes of fast-neutron-irradiated MgO·nAl2O3 single crystals were measured to investigate the formation of cation vacancies. Al monovacancy was possibly observed in samples irradiated by fast neutrons at ultra-low temperatures. Additionally, vacancy-oxygen complex centers were possibly observed in samples irradiated at higher temperatures and fast neutron fluences. Coincidence Doppler broadening (CDB) spectra were measured to obtain information regarding the vicinity of vacancy-type defects. A peak at approximately 11 × 10-3 m0c was observed, which may be due to the presence of oxygen atoms in the neighborhood of the vacancies.

Defects in electroplated Cu and their impact on stress migration reliability studied using monoenergetic positron beams

International Nuclear Information System (INIS)

Uedono, Akira; Suzuki, Takashi; Nakamura, Tomoji; Ohdaira, Toshiyuki; Suzuki, Ryoichi

2007-01-01

Positron annihilation was used to probe vacancy-type defects in electroplated Cu fabricated using different electrolytes. Isochronal annealing experiments revealed that the agglomeration of vacancy-type defects in grains was observed below 200degC and that their concentration started to decrease above 300degC. The observed annealing stages of the defects agree with those for pure Cu irradiated with light particles such as electrons. The size and concentration of vacancies decreased with decreasing concentrations of residual impurities in Cu films. A decrease in the impurity concentration, however, increased the failure rate of Cu interconnects in a stress-induced voiding test. Thus, void formation related to stress-induced failure can be reduced through the introduction of vacancy clusters into grains. (author)

Influence of impurities on the evolution of vacancy-type defects in neutron-irradiated nickel

International Nuclear Information System (INIS)

Druzhkov, A.P.; Perminov, D.A.; Arbuzov, V.L.

2012-01-01

Highlights: ► We study, by means of PAS, the effects of purity on damage evolution in neutron-irradiated Ni at 330 K. ► Impurity carbon atoms in solution decrease the cascade efficiency during irradiation. ► C–V complexes are formed on the recovery stage III in impure Ni irradiated with 10 −4 dpa. ► The formation of V-loops and SFTs dominate on stage III with increasing dose level. ► The thermal stability of SFTs in impure Ni is similar to that in pure Ni. - Abstract: In order to investigate the effect of impurities on vacancy defect evolution in nickel, specimens with high (5N) and technical (3N) purity were neutron-irradiated at ∼330 K in the IVV-2M reactor (Russia) to fluencies in the range of 1 × 10 21 –1 × 10 23 n/m 2 (E > 0.1 MeV) corresponding to displacement dose levels in the range of about 0.0001–0.01 dpa and subsequently stepwise annealed to about 900 K. The specimens of Ni with different purities were characterized both in as-irradiated state as well as after post-irradiation annealing by positron annihilation spectroscopy. The formation of three-dimensional vacancy clusters (3D-VCs) in cascades was observed under neutron irradiation. The density and size of 3D-VCs depended not only on dose level, but also on purity. The population of 3D-VCs in the technical Ni is lower than that in the high-purity Ni. 3D-VCs collapse into secondary-type clusters (stacking fault tetrahedra (SFTs) and vacancy loops) during stepwise annealing at 350–450 K (stage III in Ni). The suppression of secondary cluster formation in 3N Ni is attributed to an effective vacancy interaction with impurity carbon atoms, which based on a relatively large vacancy–carbon atom binding energy (0.32–0.35 eV). The trapping of vacancies released at the collapse of 3D-VCs by the interstitial impurity atoms dominates at low irradiation dose level (10 −4 dpa). Thus, we found that carbon impurity atoms have strong effects both on the primary vacancy-type defect

A quantum-chemical study of oxygen-vacancy defects in PbTiO{sub 3} crystals

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids [Laboratorio de Fisica, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)]. E-mail: arvids@utpl.edu.ec; Serrano, Sheyla [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador); Escuela de Ingenierias, Universidad Politecnica Salesiana, Campus Sur, Rumichaca s/n y Moran Valverde, Apartado 17-12-536, Quito (Ecuador); Medina, Paul [Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Apartado 17-12-637, Quito (Ecuador)

2006-05-31

Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO{sub 3} crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

Positron annihilation study of vacancy-type defects in fast-neutron-irradiated MgO·nAl{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Rahman, Abu Zayed Mohammad Saliqur, E-mail: zayed82000@yahoo.com [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu Shijingshan District, Beijing 100049 (China); Li, Zhuoxin; Cao, Xingzhong; Wang, Baoyi; Wei, Long [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu Shijingshan District, Beijing 100049 (China); Xu, Qiu [Reactor Research Institute, Kyoto University 2, Asashiro-Nishi, Kumatori-cho, Sennan-gun, Osaka 590-0494 (Japan); Atobe, Kozo [Nuclear Safety Technology Center, 9-15, 1-chome, Utsubohonmachi, Nishi Ku, Osaka 550-0004 (Japan)

2014-09-15

Highlights: •Detection of Al monovacancy by positron lifetime spectroscopy in fast neutron-irradiated MgO·nAl{sub 2}O{sub 3}(n=2). •Concentration of defects is also estimated for Al monovacancy. •O atom peak was observed by using coincidence Doppler broadening spectroscopy. -- Abstract: The positron lifetimes of fast-neutron-irradiated MgO·nAl{sub 2}O{sub 3} single crystals were measured to investigate the formation of cation vacancies. Al monovacancy was possibly observed in samples irradiated by fast neutrons at ultra-low temperatures. Additionally, vacancy-oxygen complex centers were possibly observed in samples irradiated at higher temperatures and fast neutron fluences. Coincidence Doppler broadening (CDB) spectra were measured to obtain information regarding the vicinity of vacancy-type defects. A peak at approximately 11 × 10{sup −3} m{sub 0}c was observed, which may be due to the presence of oxygen atoms in the neighborhood of the vacancies.

Nanodiamonds with silicon vacancy defects for nontoxic photostable fluorescent labeling of neural precursor cells.

Science.gov (United States)

Merson, Tobias D; Castelletto, Stefania; Aharonovich, Igor; Turbic, Alisa; Kilpatrick, Trevor J; Turnley, Ann M

2013-10-15

Nanodiamonds (NDs) containing silicon vacancy (SiV) defects were evaluated as a potential biomarker for the labeling and fluorescent imaging of neural precursor cells (NPCs). SiV-containing NDs were synthesized using chemical vapor deposition and silicon ion implantation. Spectrally, SiV-containing NDs exhibited extremely stable fluorescence and narrow bandwidth emission with an excellent signal to noise ratio exceeding that of NDs containing nitrogen-vacancy centers. NPCs labeled with NDs exhibited normal cell viability and proliferative properties consistent with biocompatibility. We conclude that SiV-containing NDs are a promising biomedical research tool for cellular labeling and optical imaging in stem cell research.

Vacancy complexes induce long-range ferromagnetism in GaN

KAUST Repository

Zhang, Zhenkui

2014-11-14

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μB, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Vacancy complexes induce long-range ferromagnetism in GaN

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zhenkui; Schwingenschlögl, Udo, E-mail: Udo.Schwingenschlogl@kaust.edu.sa, E-mail: Iman.Roqan@kaust.edu.sa; Roqan, Iman S., E-mail: Udo.Schwingenschlogl@kaust.edu.sa, E-mail: Iman.Roqan@kaust.edu.sa [Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia)

2014-11-14

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μ{sub B}, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Vacancy complexes induce long-range ferromagnetism in GaN

KAUST Repository

Zhang, Zhenkui; Schwingenschlö gl, Udo; Roqan, Iman S.

2014-01-01

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μB, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Individual precipitates in Al alloys probed by the Bonn positron microprobe

Energy Technology Data Exchange (ETDEWEB)

Balarisi, Osman; Eich, Patrick; Haaks, Matz; Klobes, Benedikt; Korff, Bjoern; Maier, Karl; Sottong, Reinhard [Helmholtz-Institut fuer Strahlen- und Kernphysik, Nussallee 14-16, 53115 Bonn (Germany); Huehne, Sven-Martin; Mader, Werner [Institut fuer Anorganische Chemie, Roemerstrasse 164, 53117 Bonn (Germany); Staab, Torsten [Fraunhofer ISC, Neunerplatz 2, 97082 Wuerzburg (Germany)

2010-07-01

Positron annihilation spectroscopy (PAS) is a unique tool for the characterization of open-volume defects such as vacancies. Therefore, age hardenable Al alloys, whose decomposition is mainly driven by the vacancy mechanism of diffusion, are often characterized by PAS techniques. Nevertheless, probing the defect state of individual precipitates grown in Al alloys requires a focused positron beam and has not been carried out up to now. In this respect we present the first investigations of the defect state of individual precipitates utilizing the Bonn Positron Microprobe (BPM). Furthermore, the analysis of the experimental data has to be facilitated by theoretical calculations of the observables of positron annihilation spectroscopy.

Nature and strength of defect interactions in cubic stabilized zirconia

International Nuclear Information System (INIS)

Bogicevic, A.; Wolverton, C.

2003-01-01

The intrinsic ordering tendencies that limit ionic conduction in doped zirconia electrolytes are fully elucidated using first-principles calculations. A detailed analysis of nearly 300 yttria- and scandia-stabilized cubic-zirconia-ordered vacancy compounds reveals a delicate balance between competing elastic and electrostatic interactions. These results explain several outstanding experimental observations and provide substantial insight needed for improving ionic conduction and enabling low-temperature operation of zirconia-based electrolytes. We show that the surprising vacancy ordering in dilute solid solutions is a consequence of repulsive electrostatic and attractive elastic interactions that balance at third-neighbor vacancy separations. In contrast, repulsive elastic vacancy-dopant interactions prevail over electrostatic attraction at all probed defect separations in YSZ and lead to very weak ordering preferences in ScSZ. The total electronic contribution to the defect interactions is shown to be strongly dominated by simple point-charge electrostatics, leaving speciation of defect ordering for a given class of aliovalent dopants to the elastic term. Thus, ion size becomes a critical parameter in controlling the ionic conductivity of doped oxide electrolytes

Probing defects in chemically synthesized ZnO nanostrucures by positron annihilation and photoluminescence spectroscopy

International Nuclear Information System (INIS)

Chaudhuri, S. K.; Das, D.; Ghosh, Manoranjan; Raychaudhuri, A. K.

2010-01-01

The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine x-ray diffraction and transmission electron microscopy have been performed to determine the shapes and sizes of the nanocrystalline ZnO samples. Detailed studies using positron annihilation spectroscopy reveals the presence of zinc vacancy. Whereas analysis of photoluminescence results predict the signature of charged oxygen vacancies. The size induced changes in positron parameters as well as the photoluminescence properties, has shown contrasting or nonmonotonous trends as size varies from 4 to 85 nm. Small spherical particles below a critical size (∼23 nm) receive more positive surface charge due to the higher occupancy of the doubly charge oxygen vacancy as compared to the bigger nanostructures where singly charged oxygen vacancy predominates. This electronic alteration has been seen to trigger yet another interesting phenomenon, described as positron confinement inside nanoparticles. Finally, based on all the results, a model of the structural arrangement of the intrinsic defects in the present samples has been reconciled.

Probing defects in chemically synthesized ZnO nanostrucures by positron annihilation and photoluminescence spectroscopy

Science.gov (United States)

Chaudhuri, S. K.; Ghosh, Manoranjan; Das, D.; Raychaudhuri, A. K.

2010-09-01

The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine x-ray diffraction and transmission electron microscopy have been performed to determine the shapes and sizes of the nanocrystalline ZnO samples. Detailed studies using positron annihilation spectroscopy reveals the presence of zinc vacancy. Whereas analysis of photoluminescence results predict the signature of charged oxygen vacancies. The size induced changes in positron parameters as well as the photoluminescence properties, has shown contrasting or nonmonotonous trends as size varies from 4 to 85 nm. Small spherical particles below a critical size (˜23 nm) receive more positive surface charge due to the higher occupancy of the doubly charge oxygen vacancy as compared to the bigger nanostructures where singly charged oxygen vacancy predominates. This electronic alteration has been seen to trigger yet another interesting phenomenon, described as positron confinement inside nanoparticles. Finally, based on all the results, a model of the structural arrangement of the intrinsic defects in the present samples has been reconciled.

Controlled manipulation of oxygen vacancies using nanoscale flexoelectricity

Energy Technology Data Exchange (ETDEWEB)

Das, Saikat [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Wang, Bo [Pennsylvania State Univ., University Park, PA (United States).Dept. of Materials Science and Engineering; Cao, Ye [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for; Rae Cho, Myung [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Jae Shin, Yeong [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Mo Yang, Sang [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Sookmyung Women' s Univ., Seoul (Republic of Korea). Dept. of Physics; Wang, Lingfei [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Kim, Minu [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Kalinin, Sergei V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for Functional Imaging of Materials; Chen, Long-Qing [Pennsylvania State Univ., University Park, PA (United States).Dept. of Materials Science and Engineering; Noh, Tae Won [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy

2017-09-20

Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implications for device applications. Here using a homoepitaxial strontium titanate thin film, we demonstrate a controlled manipulation of the oxygen vacancy distribution using the mechanical force from a scanning probe microscope tip. By combining Kelvin probe force microscopy imaging and phase-field simulations, we show that oxygen vacancies can move under a stress-gradient-induced depolarisation field. When tailored, this nanoscale flexoelectric effect enables a controlled spatial modulation. In motion, the scanning probe tip thereby deterministically reconfigures the spatial distribution of vacancies. Finally, the ability to locally manipulate oxygen vacancies on-demand provides a tool for the exploration of mesoscale quantum phenomena and engineering multifunctional oxide devices.

First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

Science.gov (United States)

Ouyang, Tianhong; Qian, Zhao; Ahuja, Rajeev; Liu, Xiangfa

2018-05-01

The optimized atomic structures, energetics and electronic structures of toxic gas CO adsorption systems on pristine, C-doped and N-vacancy defected h-AlN nanosheets respectively have been investigated using Density functional theory (DFT-D2 method) to explore their potential gas detection or sensing capabilities. It is found that both the C-doping and the N-vacancy defect improve the CO adsorption energies of AlN nanosheet (from pure -3.847 eV to -5.192 eV and -4.959 eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558 eV or 1.296 eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350 eV for pristine material and will benefit the robustness of electronic signals in potential gas detection. Charge transfer mechanisms between CO and the AlN nanosheet have been presented by the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical study is proposed to predict and understand the CO adsorption properties of the pristine and defected h-AlN nanosheets and would help to guide experimentalists to develop better AlN-based two-dimensional materials for efficient gas detection or sensing applications in the future.

Vacancies and defect levels in III–V semiconductors

KAUST Repository

Tahini, H. A.

2013-08-13

Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.

Vacancies and defect levels in III–V semiconductors

KAUST Repository

Tahini, H. A.; Chroneos, Alexander; Grimes, R. W.; Murphy, S. T.; Schwingenschlö gl, Udo

2013-01-01

Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.

Observation of Zn vacancies in ZnO grown by chemical vapor transport

Energy Technology Data Exchange (ETDEWEB)

Tuomisto, F.; Saarinen, K. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015 TKK (Finland); Grasza, K.; Mycielski, A. [Institute of Physics, Polish Academy of Sciences, Lotnikow 32/46, 02-668 Warsaw (Poland)

2006-03-15

We have used positron annihilation spectroscopy to study the vacancy defects in ZnO crystals grown by both the conventional and contactless chemical vapor transport (CVT and CCVT). Our results show that Zn vacancies or Zn vacancy related defects are present in as-grown ZnO, irrespective of the growth method. Zn vacancies are observed in CVT-grown undoped ZnO and (Zn,Mn)O. The Zn vacancies present in undoped CCVT-ZnO are the dominant negatively charged point defect in the material. Doping the material with As introduces also Zn vacancy-related defect complexes with larger open volume. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Dynamics of vacancies in two-dimensional Lennard-Jones crystals

Science.gov (United States)

Yao, Zhenwei; Olvera de La Cruz, Monica

2015-03-01

Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.

Time-domain vibrational study on defects in ion-irradiated crystal

International Nuclear Information System (INIS)

Kitajima, M.

2003-01-01

We have studied the effects of point defects on coherent phonons in ion-implanted bismuth and graphite. Ultrafast dynamics of coherent phonons and photo-generated carriers in the femtosecond time-domain have been investigated by means of pump-probe reflectivity measurements. Point defects are introduced by irradiating graphite with 5 keV He + ions. For Bi the dephasing rate of the A 1g phonon increases linearly with increasing ion dose, which is explained by the additional dephasing process of the coherent phonon originated from scattering of phonons by the defects. For graphite, introduction of the defects enhances the carrier relaxation by opening a decay channel via vacancy-states, which competes efficiently with carrier-phonon scattering. The coherent acoustic phonon relaxation is also accelerated due to an additional scattering by defects. The linear fluence-dependence of the decay rate is understood as scattering of propagating acoustic phonon by single vacancies. (author)

Evaluation of vacancy-type defects in ZnO by the positron annihilation lifetime spectroscopy

International Nuclear Information System (INIS)

Ono, R.; Togimitsu, T.; Sato, W.

2015-01-01

Thermal behavior of vacancy-type defects in polycrystalline ZnO was studied by the positron annihilation lifetime spectroscopy. Two-component analysis of the PALS spectra revealed that the defect-related longer-lifetime component decreases as the annealing temperature is raised, and almost disappears within 15 min when annealed at 1,273 K. We also found that the intensity of this component decreases with increasing density of the annealed ZnO pellets; however, little density dependence was seen in its lifetime. These observations evidently suggest that this component having long lifetime of about 400 ps corresponds to the positrons trapped in grain boundaries in the polycrystalline ZnO. (author)

Vacancy-type defects in electron and proton irradiated ZnO and ZnS

International Nuclear Information System (INIS)

Brunner, S.; Puff, W.; Logar, B.; Baumann, H.

1997-01-01

A study aimed at investigating basic properties of radiation induced effects in ZnO and ZnS has been presented. Positron annihilation experiments (both lifetime and Doppler-broadening measurements) were performed on polycrystalline samples. For ZnO it was found that both electron and proton irradiation caused significant changes in the positron annihilation characteristics and several annealing stages were observed, related to the annealing of variously sized vacancy complexes. The lifetime in defected, proton irradiated polycrystalline ZnS samples, grown by chemical vapour deposition, indicates the formation of large defect complexes. The annealing of proton irradiated ZnS in air at temperatures between 650 C and 750 C leads to significant oxidation and transformation into ZnO. 10 refs, 2 figs, 1 tab

Vacancy-type defects in electron and proton irradiated ZnO and ZnS

Energy Technology Data Exchange (ETDEWEB)

Brunner, S.; Puff, W.; Logar, B. [Technische Univ., Graz (Austria). Inst. fuer Kernphysik; Mascher, P. [McMaster Univ., Hamilton, ON (Canada). Dept. of Biology; Balogh, A.G. [Technische Hochschule Darmstadt (Germany); Baumann, H. [Frankfurt Univ. (Germany). Inst. fuer Kernphysik

1997-10-01

A study aimed at investigating basic properties of radiation induced effects in ZnO and ZnS has been presented. Positron annihilation experiments (both lifetime and Doppler-broadening measurements) were performed on polycrystalline samples. For ZnO it was found that both electron and proton irradiation caused significant changes in the positron annihilation characteristics and several annealing stages were observed, related to the annealing of variously sized vacancy complexes. The lifetime in defected, proton irradiated polycrystalline ZnS samples, grown by chemical vapour deposition, indicates the formation of large defect complexes. The annealing of proton irradiated ZnS in air at temperatures between 650 C and 750 C leads to significant oxidation and transformation into ZnO. 10 refs, 2 figs, 1 tab.

Role of vacancy defects in Al doped ZnO thin films for optoelectronic devices

Science.gov (United States)

Rotella, H.; Mazel, Y.; Brochen, S.; Valla, A.; Pautrat, A.; Licitra, C.; Rochat, N.; Sabbione, C.; Rodriguez, G.; Nolot, E.

2017-12-01

We report on the electrical, optical and photoluminescence properties of industry-ready Al doped ZnO thin films grown by physical vapor deposition, and their evolution after annealing under vacuum. Doping ZnO with Al atoms increases the carrier density but also favors the formation of Zn vacancies, thereby inducing a saturation of the conductivity mechanism at high aluminum content. The electrical and optical properties of these thin layered materials are both improved by annealing process which creates oxygen vacancies that releases charge carriers thus improving the conductivity. This study underlines the effect of the formation of extrinsic and intrinsic defects in Al doped ZnO compound during the fabrication process. The quality and the optoelectronic response of the produced films are increased (up to 1.52 mΩ \\cdotcm and 3.73 eV) and consistent with the industrial device requirements.

Detection of defects in electron-irradiated synthetic silica quartz probed by positron annihilation

International Nuclear Information System (INIS)

Watauchi, Satoshi; Uedono, Akira; Ujihira, Yusuke; Yoda, Osamu.

1994-01-01

Defects in amorphous SiO 2 films, formed on MOS(metal/oxide/semiconductor) devices as gates, perturb its operation. The positron annihilation techniques, were applied to the study of the annealing behavior of the defects, introduced in the high purity synthetic quartz glass by the irradiation of 3-MeV electrons up to the 1x10 18 e - /cm 2 dosage. It was proved that the positron annihilation techniques were sufficiently sensitive to detect the defects in the electron-irradiated silica glasses. Three types of open-space defects were detected by the positron lifetime measurements. These can be attributed to monovacancy or divacancy type defects, vacancy clusters, and open-volume defects. A high formation probability (∼90%) of positroniums(Ps) was found in unirradiated specimens. These Ps were considered to be formed in open-volume defects. The formation probability of Ps was drastically decreased by the electron irradiation. But the size of open-volume defects was kept unchanged by the irradiation. These facts suggest that vacancy-type defects were introduced by the electron irradiation and that positrons were trapped in these defects. By the isochronal annealing in nitrogen atmosphere, the lifetime component (τ 2 ) and its relative intensity (I 2 ), attributed to positrons trapped in monovacancy or divacancy type defects and annihilated there, changed remarkably. τ 2 was constant in the temperature range up to 300degC, getting slightly shorter between 300degC and 700degC, and constant above 700degC. I 2 decreased gradually up to 300degC, constant between 300degC and 550degC, decreased above 550degC, and constant above 700degC. This revealed that the behavior of the defects, in which positrons were trapped, change by the elevation of the annealing temperature. (author)

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3

International Nuclear Information System (INIS)

Schie, Marcel; Marchewka, Astrid; Waser, Rainer; Müller, Thomas; De Souza, Roger A

2012-01-01

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO 3 ). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO 3 was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.

Science.gov (United States)

Schie, Marcel; Marchewka, Astrid; Müller, Thomas; De Souza, Roger A; Waser, Rainer

2012-12-05

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Implications of defect clusters formed in cascades on free defect generation and microstructural development

International Nuclear Information System (INIS)

Wiedersich, H.

1992-12-01

A large fraction of the defects produced by irradiation with energetic neutrons or heavy ions originates in cascades. Not only increased recombination of vacancy and interstitial defects but also significant clustering of like defects occur. Both processes reduce the number of point defects available for long range migration. Consequences of defect clustering in cascades will be discussed in a semi-quantitative form with the aid of calculations using a very simplified model: Quasi-steady-state distributions of immobile vacancy and/or interstitial clusters develop which, in turn, can become significant sinks for mobile defects, and, therefore reduce their lifetime. Although cluster sinks will cause segregation and, potentially, precipitation of second phases due to local changes of composition, the finite lifetime of clusters will not lead to lasting, local compositional changes. A transition from highly dense interstitial and vacancy cluster distributions to the void swelling regime occurs when the thermal evaporation of vacancies from small vacancy clusters becomes significant at higher temperatures. Unequal clustering of vacancies and interstitials leads to an imbalance of their fluxes of in the matrix and, hence, to unequal contributions to atom transport by interstitials and by vacancies even in the quasi-steady state approximation

Effects of alloy composition and Si-doping on vacancy defect formation in (InxGa1-x)2O3 thin films

Science.gov (United States)

Prozheeva, V.; Hölldobler, R.; von Wenckstern, H.; Grundmann, M.; Tuomisto, F.

2018-03-01

Various nominally undoped and Si-doped (InxGa1-x)2O3 thin films were grown by pulsed laser deposition in a continuous composition spread mode on c-plane α-sapphire and (100)-oriented MgO substrates. Positron annihilation spectroscopy in the Doppler broadening mode was used as the primary characterisation technique in order to investigate the effect of alloy composition and dopant atoms on the formation of vacancy-type defects. In the undoped samples, we observe a Ga2O3-like trend for low indium concentrations changing to In2O3-like behaviour along with the increase in the indium fraction. Increasing indium concentration is found to suppress defect formation in the undoped samples at [In] > 70 at. %. Si doping leads to positron saturation trapping in VIn-like defects, suggesting a vacancy concentration of at least mid-1018 cm-3 independent of the indium content.

Vacancies and negative ions in GaAs

International Nuclear Information System (INIS)

Corbel, C.

1991-01-01

We use positron lifetime studies performed in GaAs materials to show the defect properties which can be investigated by implanting positive positrons in semiconductors. The studies concern native and electron irradiation induced defects. These studies show that vacancy charge state and vacancy ionization levels can be determined from positron annihilation. They show also that positrons are trapped by negative ions and give information on their concentration

Enhanced photoluminescence from single nitrogen-vacancy defects in nanodiamonds coated with phenol-ionic complexes

Science.gov (United States)

Bray, Kerem; Previdi, Rodolfo; Gibson, Brant C.; Shimoni, Olga; Aharonovich, Igor

2015-03-01

Fluorescent nanodiamonds are attracting major attention in the field of bio-sensing and bio-labeling. In this work we demonstrate a robust approach to achieve an encapsulation of individual nanodiamonds with phenol-ionic complexes that enhance the photoluminescence from single nitrogen vacancy (NV) centers. We show that single NV centres in the coated nanodiamonds also exhibit shorter lifetimes, opening another channel for high resolution sensing. We propose that the nanodiamond encapsulation reduces the non-radiative decay pathways of the NV color centers. Our results provide a versatile and assessable way to enhance photoluminescence from nanodiamond defects that can be used in a variety of sensing and imaging applications.Fluorescent nanodiamonds are attracting major attention in the field of bio-sensing and bio-labeling. In this work we demonstrate a robust approach to achieve an encapsulation of individual nanodiamonds with phenol-ionic complexes that enhance the photoluminescence from single nitrogen vacancy (NV) centers. We show that single NV centres in the coated nanodiamonds also exhibit shorter lifetimes, opening another channel for high resolution sensing. We propose that the nanodiamond encapsulation reduces the non-radiative decay pathways of the NV color centers. Our results provide a versatile and assessable way to enhance photoluminescence from nanodiamond defects that can be used in a variety of sensing and imaging applications. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07510b

Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy

KAUST Repository

Haldar, Soumyajyoti

2014-05-09

In this work, we have studied the chemical and magnetic interactions of Fen (n=1–6) clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab initio density functional calculations combined with Hubbard U corrections for correlated Fe-d electrons. It is found that the vacancy formation energies are lowered in the presence of Fe, indicating an easier destruction of the graphene sheet. Due to strong chemical interactions between Fe clusters and vacancies, a complex distribution of magnetic moments appear on the distorted Fe clusters which results in reduced averaged magnetic moments compared to the free clusters. In addition to that, we have calculated spin-dipole moments and magnetic anisotropy energies. The calculated spin-dipole moments arising from anisotropic spin density distributions vary between positive and negative values, yielding increased or decreased effective moments. Depending on the cluster geometry, the easy axis of magnetization of the Fe clusters shows in-plane or out-of-plane behavior.

HYDROGEN VACANCY INTERACTION IN TUNGSTEN

NARCIS (Netherlands)

FRANSENS, [No Value; ELKERIEM, MSA; PLEITER, F

1991-01-01

Hydrogen-vacancy interaction in tungsten was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. Hydrogen trapping at an In-111-vacancy cluster manifests itself as a change of the local electric field gradient, which gives rise to an observable

O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

KAUST Repository

Omotayo Akande, Salawu; Chroneos, Alexander; Schwingenschlö gl, Udo

2017-01-01

that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence

Studies of defects in the near-surface region and at interfaces using low energy positron beams

International Nuclear Information System (INIS)

Asoka-Kumar, P.

1995-01-01

Positron Annihilation Spectroscopy (PAS) is a powerful probe to study open-volume defects in solids. Its success is due to the propensity of positrons to seek out low-density regions of a solid, such as vacancies and voids, and the emissions of gamma rays from their annihilations that carry information about the local electronic environment. The development of low-energy positron beams allows probing of defects to depths of few microns, and can successfully characterize defects in the near-surface and interface regions of several technologically important systems. This review focuses on recent studies conducted on semiconductor-based systems

Studies of defects in the near-surface region and at interfaces using low energy positron beams

International Nuclear Information System (INIS)

Asoka-Kumar, P.

1997-01-01

Positron annihilation spectroscopy (PAS) is a powerful probe to study open-volume defects in solids. Its success is due to the propensity of positrons to seek out low-density regions of a solid, such as vacancies and voids, and the emissions of gamma rays from their annihilations that carry information about the local electronic environment. The development of low-energy positron beams allows probing of defects to depths of few microns, and can successfully characterize defects in the near-surface and interface regions of several technologically important systems. This review focuses on recent studies conducted on semiconductor-based systems. (author)

Effect of vacancy defect on electrical properties of chiral single-walled carbon nanotube under external electrical field

International Nuclear Information System (INIS)

Luo Yu-Pin; Tien Li-Gan; Tsai Chuen-Horng; Lee Ming-Hsien; Li Feng-Yin

2011-01-01

Ab initio calculations demonstrated that the energy gap modulation of a chiral carbon nanotube with mono-vacancy defect can be achieved by applying a transverse electric field. The bandstructure of this defective carbon nanotube varying due to the external electric field is distinctly different from those of the perfect nanotube and defective zigzag nanotube. This variation in bandstructure strongly depends on not only the chirality of the nanotube and also the applied direction of the transverse electric field. A mechanism is proposed to explain the response of the local energy gap between the valence band maximum state and the local gap state under external electric field. Several potential applications of these phenomena are discussed. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Positron lifetime calculation for defects and defect clusters in graphite

International Nuclear Information System (INIS)

Onitsuka, T.; Ohkubo, H.; Takenaka, M.; Tsukuda, N.; Kuramoto, E.

2000-01-01

Calculations of positron lifetime have been made for vacancy type defects in graphite and compared with experimental results. Defect structures were obtained in a model graphite lattice after including relaxation of whole lattice as determined by the molecular dynamics method, where the interatomic potential given by Pablo Andribet, Dominguez-Vazguez, Mari Carmen Perez-Martin, Alonso, Jimenez-Rodriguez [Nucl. Instrum. and Meth. 115 (1996) 501] was used. For the defect structures obtained via lattice relaxation positron lifetime was calculated under the so-called atomic superposition method. Positron lifetimes 204 and 222 ps were obtained for the graphite matrix and a single vacancy, respectively, which can be compared with the experimental results 208 and 233 ps. For planar vacancy clusters, e.g., vacancy loops, lifetime calculation was also made and indicated that lifetime increases with the number of vacancies in a cluster. This is consistent with the experimental result in the region of higher annealing temperature (above 1200 deg. C), where the increase of positron lifetime is seen, probably corresponding to the clustering of mobile vacancies

Positron annihilation studies of vacancy-type defects and room temperature ferromagnetism in chemically synthesized Li-doped ZnO nanocrystals

International Nuclear Information System (INIS)

Ghosh, S.; Khan, Gobinda Gopal; Mandal, K.; Thapa, Samudrajit; Nambissan, P.M.G.

2014-01-01

Highlights: • Evidence of zinc vacancy-induced intrinsic ferromagnetism in Li-doped ZnO. • Modification of defects and properties through alkali metal substitution. • Study of defect-modification using positron annihilation spectroscopy. • New way to prepare ZnO-based magnetic semiconductor for spintronic applications. -- Abstract: In this article, we have investigated the effects of Li incorporation on the lattice defects and room-temperature d 0 ferromagnetic behaviour in ZnO nanocrystals by correlating X-ray photoelectron, photoluminescence and positron annihilation spectroscopic study in details. It is found that at low doping level ( 1+ is an effective substituent of Zn site, but it prefers to occupy the interstitial positions when Li-doping exceeds 7 at.% resulting in lattice expansion and increase of particle sizes. The pristine ZnO nanocrystals exhibit ferromagnetic behaviour which is further enhanced significantly after few percentage of Li-doping in ZnO. The magnitude of both saturation magnetizations (M S ) as well as the Curie temperature (T C ) are found to increase considerably up to Li concentration of 10 at.% and then started to decrease on further Li-doping. The gradual enhancement of Zn vacancy (V Zn ) defects in ZnO nanocrystals due to Li substitution as confirmed from photoluminescence and positron annihilation spectroscopy measurements might be responsible to induce paramagnetic moments within ZnO host. The ferromagnetic exchange interaction between the localised moments of V Zn defects can be mediated though the holes arising due to Li-substitutional (Li Zn ) acceptor defects within ZnO. Hence, Li doping in ZnO favours in stabilizing considerable V Zn defects and thus helps to sustain long-range high-T C ferromagnetism in ZnO which can be a promising material in future spintronics

Positron annihilation studies of vacancy-type defects and room temperature ferromagnetism in chemically synthesized Li-doped ZnO nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Ghosh, S., E-mail: sghoshphysics@gmail.com [S.N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098 (India); Khan, Gobinda Gopal [Centre for Research in Nanoscience and Nanotechnology, University of Calcutta, Technology Campus, Block JD2, Sector III, Salt Lake City, Kolkata 700098 (India); Mandal, K. [S.N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098 (India); Thapa, Samudrajit; Nambissan, P.M.G. [Centre for Research in Nanoscience and Nanotechnology, University of Calcutta, Technology Campus, Block JD2, Sector III, Salt Lake City, Kolkata 700098 (India); Saha Institute of Nuclear Physics, Sector 1, Block AF, Bidhannagar, Kolkata 700064 (India)

2014-03-25

Highlights: • Evidence of zinc vacancy-induced intrinsic ferromagnetism in Li-doped ZnO. • Modification of defects and properties through alkali metal substitution. • Study of defect-modification using positron annihilation spectroscopy. • New way to prepare ZnO-based magnetic semiconductor for spintronic applications. -- Abstract: In this article, we have investigated the effects of Li incorporation on the lattice defects and room-temperature d{sup 0} ferromagnetic behaviour in ZnO nanocrystals by correlating X-ray photoelectron, photoluminescence and positron annihilation spectroscopic study in details. It is found that at low doping level (<7 at.%), Li{sup 1+} is an effective substituent of Zn site, but it prefers to occupy the interstitial positions when Li-doping exceeds 7 at.% resulting in lattice expansion and increase of particle sizes. The pristine ZnO nanocrystals exhibit ferromagnetic behaviour which is further enhanced significantly after few percentage of Li-doping in ZnO. The magnitude of both saturation magnetizations (M{sub S}) as well as the Curie temperature (T{sub C}) are found to increase considerably up to Li concentration of 10 at.% and then started to decrease on further Li-doping. The gradual enhancement of Zn vacancy (V{sub Zn}) defects in ZnO nanocrystals due to Li substitution as confirmed from photoluminescence and positron annihilation spectroscopy measurements might be responsible to induce paramagnetic moments within ZnO host. The ferromagnetic exchange interaction between the localised moments of V{sub Zn} defects can be mediated though the holes arising due to Li-substitutional (Li{sub Zn}) acceptor defects within ZnO. Hence, Li doping in ZnO favours in stabilizing considerable V{sub Zn} defects and thus helps to sustain long-range high-T{sub C} ferromagnetism in ZnO which can be a promising material in future spintronics.

Defective ZnCo₂O₄ with Zn vacancies: Synthesis, property and electrochemical application

DEFF Research Database (Denmark)

Huang, Guoyong; Yang, Yue; Sun, Hongyu

2017-01-01

Through the liquid-phase co-precipitation and alkaline-tailored method, the defective ZnCo2O4 with Zn vacancies (Zn0.95Co2O4) has been synthesized, which is similar to the crystal phase, morphology, and particle size of the pure ZnCo2O4 before etched, except the enlarged BET specific surface. For...

Studies of defects and defect agglomerates by positron annihilation spectroscopy

DEFF Research Database (Denmark)

Eldrup, Morten Mostgaard; Singh, B.N.

1997-01-01

A brief introduction to positron annihilation spectroscopy (PAS), and in particular lo its use for defect studies in metals is given. Positrons injected into a metal may become trapped in defects such as vacancies, vacancy clusters, voids, bubbles and dislocations and subsequently annihilate from...... the trapped state iri the defect. The annihilation characteristics (e.g., the lifetime of the positron) can be measured and provide information about the nature of the defect (e.g., size, density, morphology). The technique is sensitive to both defect size (in the range from monovacancies up to cavities...

Oxygen vacancy defect engineering using atomic layer deposited HfAlOx in multi-layered gate stack

Science.gov (United States)

Bhuyian, M. N.; Sengupta, R.; Vurikiti, P.; Misra, D.

2016-05-01

This work evaluates the defects in high quality atomic layer deposited (ALD) HfAlOx with extremely low Al (estimated by the high temperature current voltage measurement shows that the charged oxygen vacancies, V+/V2+, are the primary source of defects in these dielectrics. When Al is added in HfO2, the V+ type defects with a defect activation energy of Ea ˜ 0.2 eV modify to V2+ type to Ea ˜ 0.1 eV with reference to the Si conduction band. When devices were stressed in the gate injection mode for 1000 s, more V+ type defects are generated and Ea reverts back to ˜0.2 eV. Since Al has a less number of valence electrons than do Hf, the change in the co-ordination number due to Al incorporation seems to contribute to the defect level modifications. Additionally, the stress induced leakage current behavior observed at 20 °C and at 125 °C demonstrates that the addition of Al in HfO2 contributed to suppressed trap generation process. This further supports the defect engineering model as reduced flat-band voltage shifts were observed at 20 °C and at 125 °C.

Positron probing of phosphorus-vacancy complexes in silicon irradiated with 15 MeV protons

Science.gov (United States)

Arutyunov, N.; Emtsev, V.; Krause-Rehberg, R.; Elsayed, M.; Kessler, C.; Kozlovski, V.; Oganesyan, G.

2015-06-01

Defects in phosphorus-doped silicon samples of floating-zone material, n-FZ-Si(P), produced under irradiation with 15 MeV protons at room temperature are studied by positron annihilation lifetime spectroscopy over the temperature range of ∼ 30 K - 300 K and by low- temperature Hall effect measurements. After annealing of E-centersand divacancies, we detected for the first time high concentrations of positron traps which had not been observed earlier. These defects are isochronally annealed over the temperature interval of ∼ 320 °C - 700 °C they manifest themselves as electrically neutral deep donor centersin the material of n-type. A long-lived component of the positron lifetime, τ2(I2 enthalpy and entropy of annealing of these centersare Ea ∼ 1.05(0.21) eV and ΔSm ≈ 3.1(0.6)kB, respectively. It is argued that the microstructure of the defect consists of two vacancies, VV, and one atom of phosphorus, P. The split configuration of the VPV complex is shortly discussed.

Determination of weld defect characteristics using focused probes

International Nuclear Information System (INIS)

Saglio, Robert; Touffait, A.-M.; Prot, A.-C.

1977-01-01

A method is described which allows, by means of an experimentally discovered law, the determination of the geometrical characteristics of the detected defects. This determination is based on the properties of focused probes, and particularly on what is called their 'effective ultrasonic beam'. The main result is the ability to describe a defect with a given and known accuracy. Examples are given which show practical applications of the method [fr

Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

Energy Technology Data Exchange (ETDEWEB)

Shirbhate, S. C.; Acharya, S. A., E-mail: saha275@yahoo.com [Department of Physics, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033 (India); Yadav, A. K. [Atomic and molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

2016-04-04

This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It is a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.

In situ probing of the evolution of irradiation-induced defects in copper

International Nuclear Information System (INIS)

Li, N.; Hattar, K.; Misra, A.

2013-01-01

Through in situ Cu 3+ ion irradiation at room temperature in a transmission electron microscope (TEM), we have investigated the evolution of defect clusters as a function of the radiation dose at different distances from the 3 {1 1 2} incoherent twin boundary (ITB) in Cu. Post in situ ion irradiation, high resolution TEM was used to explore the types of defects, which are composed of a high-density of vacancy stacking fault tetrahedra (SFT) and sparsely distributed interstitial Frank loops. During irradiation, defect clusters evolve through four stages: (i) incubation, (ii) non-interaction, (iii) interaction and (iv) saturation; and the corresponding density was observed to initially increase with irradiation dose and then approach saturation. No obvious denuded zone is observed along the 3 {1 1 2} ITB and the configuration of defects at the boundary displays as truncated SFTs. Several defect evolution models have been proposed to explain the observed phenomena

Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

Science.gov (United States)

Peng, Cheng-Xiao; Wang, Ke-Fan; Zhang, Yang; Guo, Feng-Li; Weng, Hui-Min; Ye, Bang-Jiao

2009-05-01

This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies.

Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

International Nuclear Information System (INIS)

Cheng-Xiao, Peng; Ke-Fan, Wang; Yang, Zhang; Feng-Li, Guo; Hui-Min, Weng; Bang-Jiao, Ye

2009-01-01

This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies

Impurity decoration of native vacancies in Ga and N sublattices of gallium nitride

OpenAIRE

Hautakangas, Sami

2005-01-01

The effects of impurity atoms as well as various growth methods to the formation of vacancy type defects in gallium nitride (GaN) have been studied by positron annihilation spectroscopy. It is shown that vacancy defects are formed in Ga or N sublattices depending on the doping of the material. Vacancies are decorated with impurity atoms leading to the compensation of the free carriers of the samples. In addition, the vacancy clusters are found to be present in significant concentrations in n-...

Defect engineering of ZnO

Energy Technology Data Exchange (ETDEWEB)

Weber, M.H. [Center for Materials Research and Department of Physics and Astronomy, Washington State University, Pullman, WA 99164-2711 (United States)], E-mail: m_weber@wsu.edu; Selim, F.A.; Solodovnikov, D.; Lynn, K.G. [Center for Materials Research and Department of Physics and Astronomy, Washington State University, Pullman, WA 99164-2711 (United States)

2008-10-31

The defect responsible for the transparent to red color change of nominally undoped ZnO bulk single crystals is investigated. Upon annealing in the presence of metallic Zn as reported by Halliburton et al. and also Ti and Zr a native defect forms with an energy level about 0.7 eV below the conduction band. This change is reversible upon annealing in oxygen. Optical transmission data along with positron depth profiles and annealing studies are combined to identify the defect as oxygen vacancies. Vacancy clustering occurs at about 500 deg. C if isolated zinc and oxygen vacancies. In the absence of zinc vacancies, clusters form at about 800 deg. C.

Defect engineering of ZnO

International Nuclear Information System (INIS)

Weber, M.H.; Selim, F.A.; Solodovnikov, D.; Lynn, K.G.

2008-01-01

The defect responsible for the transparent to red color change of nominally undoped ZnO bulk single crystals is investigated. Upon annealing in the presence of metallic Zn as reported by Halliburton et al. and also Ti and Zr a native defect forms with an energy level about 0.7 eV below the conduction band. This change is reversible upon annealing in oxygen. Optical transmission data along with positron depth profiles and annealing studies are combined to identify the defect as oxygen vacancies. Vacancy clustering occurs at about 500 deg. C if isolated zinc and oxygen vacancies. In the absence of zinc vacancies, clusters form at about 800 deg. C

Evidence for vacancy migration in stage III for copper

International Nuclear Information System (INIS)

Antesberger, G.; Sonnenberg, K.; Wienhold, P.; Coltman, R.R.; Klabunde, C.E.; Williams, J.M.

1975-01-01

Specimens doped with interstitial clusters and single vacancies have been annealed isochronally through the temperature range of stage III. Combining this annealing with a test irradiation after each annealing step reactions of mobile single test interstitials with the doping defects were studied. These reactions provide information about the variation of the doping defect structure during annealing. The experimental results suggest that vacancy clusters are formed in stage III

Molecular dynamics study of vacancy-like defects in a model glass : static behaviour

Science.gov (United States)

Delaye, J. M.; Limoge, Y.

1993-10-01

The possibility of defining vacancy-like defects in a Lennard-Jones glass is searched for in a systematic manner. Considering different relaxation levels of the same system, as well as different external pressures, we use a Molecular Dynamics simulation method, to study at constant volume or external pressure, the relaxation of a “piece” of glass, after the sudden removal of an atom. Three typical kinds of behaviour can be observed: the persistence of the empty volume left by the missing atom, its migration by clearly identifiable atomic jumps and the dissipation “on the spot”. A careful analysis of the probabilities of these three kinds of behaviour shows that a meaningful definition of vacancy-like defects can be given in a Lennard-Jones glass. Dans cet article, nous nous penchons de façon systématique sur la possibilité de définir des défauts de type lacunaire dans un verre de Lennard-Jones, à différents niveaux de relaxation et de pression, par une méthode de simulation numérique en dynamique moléculaire à volume ou à pression constants. Le défaut est créé en supprimant un atome et en suivant la réponse du système. Nous observons trois comportements typiques : la persistance sur place du “trou” laissé par l'atome supprimé, sa migration par des sauts atomiques clairement identifiés et enfin sa dissipation sur place. Une analyse détaillée de ces trois comportements montre qu'il est possible dans un verre de Lennard-Jones de définir des défauts de type lacunaire.

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

Science.gov (United States)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules

Science.gov (United States)

Nematollahi, Parisa; Esrafili, Mehdi D.; Neyts, Erik C.

2018-06-01

In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.

Enhanced photoluminescence from single nitrogen-vacancy defects in nanodiamonds coated with phenol-ionic complexes.

Science.gov (United States)

Bray, Kerem; Previdi, Rodolfo; Gibson, Brant C; Shimoni, Olga; Aharonovich, Igor

2015-03-21

Fluorescent nanodiamonds are attracting major attention in the field of bio-sensing and bio-labeling. In this work we demonstrate a robust approach to achieve an encapsulation of individual nanodiamonds with phenol-ionic complexes that enhance the photoluminescence from single nitrogen vacancy (NV) centers. We show that single NV centres in the coated nanodiamonds also exhibit shorter lifetimes, opening another channel for high resolution sensing. We propose that the nanodiamond encapsulation reduces the non-radiative decay pathways of the NV color centers. Our results provide a versatile and assessable way to enhance photoluminescence from nanodiamond defects that can be used in a variety of sensing and imaging applications.

An investigation of vacancy-like defects in differently doped and treated Pb(ZrxTi1-x)O3 ceramics

International Nuclear Information System (INIS)

Puff, W.; Balogh, A.G.; Balke, N.; Gottschalk, S.

2006-01-01

Full text: Important macroscopic properties of lead zirconate-titanate (PZT) ceramics are strongly affected by defect structure and diffusivity. In this study we discuss vacancy like defects in ferroelectric Pb(Zr x Ti 1-x )O 3 ceramics doped either with Fe or Ni and Sb. The investigations were performed with positron lifetime and Doppler broadening spectroscopy. The undoped samples show one defect lifetime component with a value of about 250 and 270 ps in dependence of the sintering atmosphere and sintering temperature. After doping this defect lifetime increases to about 290 to 300 ps. The Fe doped samples, Fe concentration from 0.1 to 1.0 mol-%, were measured also at low temperature to study the charge state of the observed defects. To study the aging behaviour of the Ni and Sb doped samples measurements were performed either after dc loading for 24 hours or ac loading up to 3 x 10 7 cycles. (author)

Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

KAUST Repository

Salawu, Omotayo Akande

2016-09-29

Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

KAUST Repository

Salawu, Omotayo Akande; Chroneos, Alexander; Vasilopoulou, Maria; Kennou, Stella; Schwingenschlö gl, Udo

2016-01-01

Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

A theoretical study of stability and vacancy replenishing of MoO{sub 3}(0 1 0) surfaces in oxygen atmosphere

Energy Technology Data Exchange (ETDEWEB)

Lei, Yan-Hua; Chen, Zhao-Xu, E-mail: zxchen@nju.edu.cn

2016-01-15

Graphical abstract: - Highlights: • Under normal experimental conditions perfect surface of MoO{sub 3}(0 1 0) is favorable. • Line defects along asymmetric oxygen direction in lean oxygen condition are favored. • Vacancy replenishing occurs on vacancies formed by terminal and asymmetrical oxygen. - Abstract: Oxygen vacancies on transition metal oxide surfaces are catalytically very important. The stability, shape and replenishing process of the vacancies are critical to understanding reactions happening on the surfaces. In this paper we investigate the stability of various defective MoO{sub 3}(0 1 0) surfaces and examine the influence of environmental oxygen on the stability as well as the active sites for the replenishing process. Our calculations reveal that the line oxygen defect along a (asymmetric oxygen) direction is thermodynamically most favorable at higher defect concentration whereas point defect surfaces are unfavorable. Under normal experimental conditions the perfect surface dominates the MoO{sub 3}(0 1 0). We show that for stoichiometric surfaces of any oxides (A{sub x}O{sub y}) the formation energy per vacancy controls the favorable defect shape (line or point defects). Calculations indicate that O{sub 2} can dissociate readily on the surfaces that double vacancies share one Mo atom. The replenishing process of the oxygen vacancies through O{sub 2} dissociation most likely occurs on the double-vacancy containing one terminal and one asymmetrical oxygen vacancies.

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs ₂ SnI ₆ and Cs ₂ TeI ₆

Energy Technology Data Exchange (ETDEWEB)

Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M.; Miller, Elisa M.; Scanlon, David O.; Neilson, James R.

2016-07-13

Vacancy-ordered double perovskites of the general formula, A2BX6, are a family of perovskite derivatives composed of a face-centered lattice of nearly isolated [BX6] units with A-site cations occupying the cuboctahedral voids. Despite the presence of isolated octahedral units, the close-packed iodide lattice provides significant electronic dispersion, such that Cs2SnI6 has recently been explored for applications in photovoltaic devices. To elucidate the structure-property relationships of these materials, we have synthesized the solid solution Cs2Sn1-xTexI6. However, even though tellurium substitution increases electronic dispersion via closer I-I contact distances, the substitution experimentally yields insulating behavior from a significant decrease in carrier concentration and mobility. Density functional calculations of native defects in Cs2SnI6 reveal that iodine vacancies exhibit a low enthalpy of formation and the defect energy level is a shallow donor to the conduction band, rendering the material tolerant to these defect states. The increased covalency of Te-I bonding renders the formation of iodine vacancy states unfavorable, and is responsible for the reduction in conductivity upon Te substitution. Additionally, Cs2TeI6 is intolerant to the formation of these defects, as the defect level occurs deep within the band gap and thus localizes potential mobile charge carriers. In these vacancy-ordered double perovskites, the close-packed lattice of iodine provides significant electronic dispersion, while the interaction of the B- and X-site ions dictates the properties as they pertain to electronic structure and defect tolerance. This simplified perspective -- based on extensive experimental and theoretical analysis -- provides a platform from which to understand structure-property relationships in functional perovskite halides.

Defect types and room temperature ferromagnetism in N-doped rutile TiO2 single crystals

Science.gov (United States)

Qin, Xiu-Bo; Li, Dong-Xiang; Li, Rui-Qin; Zhang, Peng; Li, Yu-Xiao; Wang, Bao-Yi

2014-06-01

The magnetic properties and defect types of virgin and N-doped TiO2 single crystals are probed by superconducting quantum interference device (SQUID), X-ray photoelectron spectroscopy (XPS), and positron annihilation analysis (PAS). Upon N doping, a twofold enhancement of the saturation magnetization is observed. Apparently, this enhancement is not related to an increase in oxygen vacancy, rather to unpaired 3d electrons in Ti3+, arising from titanium vacancies and the replacement of O with N atoms in the rutile structure. The production of titanium vacancies can enhance the room temperature ferromagnetism (RTFM), and substitution of O with N is the onset of ferromagnetism by inducing relatively strong ferromagnetic ordering.

Role of oxygen vacancies in anodic TiO2 thin films

International Nuclear Information System (INIS)

Tit, N.; Halley, J.W.

1992-05-01

Defects play an important role in the electronic and optical properties of amorphous solids in general. Here we present both experimental and theoretical investigations on the nature and origin of defect states in anodic rutile TiO 2 thin films (of thickness 5nm to 20nm). There is experimental evidence that the observed gap state at 0.7eV below the edge of conduction-band is due to an oxygen vacancy. For this reason, oxygen vacancies are used in our model. A comparison of the calculated bulk-photoconductivity to photospectroscopy experiment reveals that the films have bulk-like transport properties. On the other hand a fit of the surface density of states to the scanning tunneling microscopy (STM) on the (001) surfaces has suggested a surface defect density of 5% of oxygen vacancies. To resolve this discrepancy, we calculated the dc-conductivity where localization effects are included. Our results show an impurity band formation at about p c =9% of oxygen vacancies. We concluded that the gap states seen in STM are localized and the oxygen vacancies are playing the role of trapping centers (deep levels) in the studied films. (author). 15 refs, 5 figs

Acceptor Type Vacancy Complexes In As-Grown ZnO

International Nuclear Information System (INIS)

Zubiaga, A.; Tuomisto, F.; Zuniga-Perez, J.

2010-01-01

One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (∼3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, Li Zn and Na Zn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

Acceptor Type Vacancy Complexes In As-Grown ZnO

Science.gov (United States)

Zubiaga, A.; Tuomisto, F.; Zuñiga-Pérez, J.

2010-11-01

One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (˜3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, LiZn and NaZn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

Nonlinear effects in defect production by atomic and molecular ion implantation

International Nuclear Information System (INIS)

David, C.; Dholakia, Manan; Chandra, Sharat; Nair, K. G. M.; Panigrahi, B. K.; Amirthapandian, S.; Amarendra, G.; Varghese Anto, C.; Santhana Raman, P.; Kennedy, John

2015-01-01

This report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al 3 , resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed due to Al 4 implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations

Non-Neurotoxic Nanodiamond Probes for Intraneuronal Temperature Mapping.

Science.gov (United States)

Simpson, David A; Morrisroe, Emma; McCoey, Julia M; Lombard, Alain H; Mendis, Dulini C; Treussart, François; Hall, Liam T; Petrou, Steven; Hollenberg, Lloyd C L

2017-12-26

Optical biomarkers have been used extensively for intracellular imaging with high spatial and temporal resolution. Extending the modality of these probes is a key driver in cell biology. In recent years, the nitrogen-vacancy (NV) center in nanodiamond has emerged as a promising candidate for bioimaging and biosensing with low cytotoxicity and stable photoluminescence. Here we study the electrophysiological effects of this quantum probe in primary cortical neurons. Multielectrode array recordings across five replicate studies showed no statistically significant difference in 25 network parameters when nanodiamonds are added at varying concentrations over various time periods, 12-36 h. The physiological validation motivates the second part of the study, which demonstrates how the quantum properties of these biomarkers can be used to report intracellular information beyond their location and movement. Using the optically detected magnetic resonance from the nitrogen-vacancy defects within the nanodiamonds we demonstrate enhanced signal-to-noise imaging and temperature mapping from thousands of nanodiamond probes simultaneously. This work establishes nanodiamonds as viable multifunctional intraneuronal sensors with nanoscale resolution, which may ultimately be used to detect magnetic and electrical activity at the membrane level in excitable cellular systems.

Diffusion in a pure, high-vacancy-content crystal

International Nuclear Information System (INIS)

McKee, R.A.

1981-01-01

The idea that vacancies can follow a nonrandom walk in a solid has been developed and put into a quantitative form for diffusion in a pure, high-vacancy-content crystal. Intrinsic and tracer diffusion in a metal have been analyzed, and the electrical mobility in an ionic solid has been expressed in terms of the tracer diffusion coefficient and the separate correlation factors for atoms and vacancies. The description uses classical methods of diffusion theory, and generalized results that account for nonrandom vacancy walk have been shown to reduce to those obtained by Howard and Lidiard in a system where the vacancy moves randomly as an isolated point defect. Experimental data for carbon diffusion in fcc iron have been examined to illustrate an interstitial-vacancy analogy that was used in this analysis, and the general result has been applied specifically to discuss vacancy diffusion in Fe/sub 1-x/S

Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect

International Nuclear Information System (INIS)

Yang Xuqiu; Zhai Pengcheng; Liu Lisheng; Zhang Qingjie

2012-01-01

The present work has investigated the tensile mechanical behavior of the skutterudite CoSb 3 single-crystal in the presence of antimony vacancies, since the antimony atoms in CoSb 3 are active and are usually easy to lose in practice. The molecular dynamics simulation method is employed. The vacancy atoms, whose fraction is limited up to 5%, are chosen randomly. The virtual uniaxial tension is carried out by strain controlling along a principal crystallographic direction at 300 K. The specimens with vacancies show similar stress-strain response features to there of the perfect crystal. However, the effective Young's modulus decreases linearly with the increase of the vacancy content, and the ultimate strength drops substantially from no vacancy to even a small vacancy fraction. Temperature dependence of the simulation results is also considered. Both Young's modulus and the ultimate strength exhibit an approximately linear reduction with increasing temperature for a specific vacancy fraction, and moreover, the reduction rate is comparable for different vacancy fractions. The Vacancy distribution effect is briefly discussed as well. As the vacancy concentration becomes uniform, the ultimate strength of the material would be promoted significantly.

Defect production in Ar irradiated graphene membranes under different initial applied strains

Energy Technology Data Exchange (ETDEWEB)

Martinez-Asencio, J., E-mail: jesusmartinez@ua.es [Dept. Física Aplicada, Facultad de Ciencias, Fase II, Universidad de Alicante, Alicante E-036090 (Spain); Ruestes, C.J.; Bringa, E. [CONICET and Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Mendoza 5500 (Argentina); Caturla, M.J. [Dept. Física Aplicada, Facultad de Ciencias, Fase II, Universidad de Alicante, Alicante E-036090 (Spain)

2017-02-15

Highlights: • Defects in graphene membranes are formed due to 140 eV Ar ions irradiation using MD. • Different initial strains are applied, which influence the type and number of defects. • Mono-vacancies, di-vacancies and tri-vacancies production behaves linearly with dose. • The total number of defects under compression is slightly higher than under tension. - Abstract: Irradiation with low energy Ar ions of graphene membranes gives rise to changes in the mechanical properties of this material. These changes have been associated to the production of defects, mostly isolated vacancies. However, the initial state of the graphene membrane can also affect its mechanical response. Using molecular dynamics simulations we have studied defect production in graphene membranes irradiated with 140 eV Ar ions up to a dose of 0.075 × 10{sup 14} ions/cm{sup 2} and different initial strains, from −0.25% (compressive strain) to 0.25% (tensile strain). For all strains, the number of defects increases linearly with dose with a defect production of about 80% (80 defects every 100 ions). Defects are mostly single vacancies and di-vacancies, although some higher order clusters are also observed. Two different types of di-vacancies have been identified, the most common one being two vacancies at first nearest neighbours distance. Differences in the total number of defects with the applied strain are observed which is related to the production of a higher number of di-vacancies under compressive strain compared to tensile strain. We attribute this effect to the larger out-of-plane deformations of compressed samples that could favor the production of defects in closer proximity to others.

Large bandgap narrowing in rutile TiO2 aimed towards visible light applications and its correlation with vacancy-type defects history and transformation

Science.gov (United States)

Nair, Radhika V.; Gayathri, P. K.; Siva Gummaluri, Venkata; Nambissan, P. M. G.; Vijayan, C.

2018-01-01

Extension of photoactivity of TiO2 to the visible region is achievable via effective control over the intrinsic defects such as oxygen and Ti vacancies, which has several applications in visible photocatalysis and sensing. We present here the first observation of an apparent bandgap narrowing and bandgap tuning effect due to vacancy cluster transformation in rutile TiO2 structures to 1.84 eV from the bulk bandgap of 3 eV. A gradual transformation of divacancies (V Ti-O) to tri vacancies ({{V}Ti-O-T{{i-}}} ) achieved through a controlled solvothermal scheme appears to result in an apparent narrowing bandgap and tunability, as supported by positron annihilation lifetime and electron paramagnetic resonance spectroscopy measurements. Visible photocatalytic activity of the samples is demonstrated in terms of photodegradation of rhodamine B dye molecules.

Self-interstitials, vacancies and their clusters in silicon and germanium

International Nuclear Information System (INIS)

Seeger, A.; Foell, H.; Frank, W.

1976-01-01

The paper begins with a survey of knowledge about swirl defects in silicon. In particular, it is shown that recent identification of the A-swirls as dislocation loops of interstitial type strongly supports a previous suggestion that the predominant equilibrium defects controlling self-diffusion in silicon at high temperatures are self-interstitials. This is followed by a brief state-of-the-art report on self-interstitials in silicon, a field in which rapid progress has been made during the past half a decade. The discussion of vacancy-type defects, which stood in the limelight of the preceding conferences, is confined to some examples of recent interest, such as the interaction of vacancy-type defects with hydrogen atoms, positrons and positive muons. (author)

Gigantic uphill drift of vacancies and self-interstitials in silicon

International Nuclear Information System (INIS)

Voronkov, V.V.; Falster, R.

2009-01-01

Point defect transport in a growing crystal includes a drift along the temperature gradient, G, at a velocity αG. It was not clear if the drift is negligible or strong in silicon crystal growth. It is now found that reported microdefect patterns in crystals grown with a temporarily halt provide a clear evidence in favour of a strong (even gigantic) drift of both kinds of intrinsic point defects. The drift coefficients α V (for vacancies) and α I (for self-interstitials) are deduced by fitting the simulating defect profiles to the observed location of halt-induced interstitial region immersed into a vacancy-type crystal.

Trapping of positron in gallium arsenide: evidencing of vacancies and of ions with a negative charge

International Nuclear Information System (INIS)

Pierre, F.

1989-12-01

Vacancy type defects in Ga As as grown and irradiated by electrons are characterized by lifetime of positrons. Positron lifetime increases from 230 ps to 258 and 295 ps in presence of native vacancies in n type Ga As. Configuration of native vacancies changes when Fermi level crosses energy levels localized in the forbidden zone at 0.035eV and at 0.10eV from the bottom of the conduction band. Native vacancies are identified to arsenic vacancies with or without other point defects. Positron lifetime increases from 230 to 260 ps in presence of vacancies produced by low temperature irradiation negative ions are also produced. In irradiated Ga As, these ions trap positrons in competition with vacancies produced by irradiation, showing they have a negative charge. Two annealing zones between 180-300K and 300-600K are presented by vacancies. Ions do not anneal below ambient temperature. Vacancies and negative ions are identified respectively to gallium vacancies and gallium antisite [fr

O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

KAUST Repository

Omotayo Akande, Salawu

2017-04-20

In search for materials for intermediate temperature solid oxide fuel cells, (Pr/Gd)BaCo2O5.5 is investigated by first principles calculations. Antisite defects are considered as they may modify the electronic and O diffusion properties but are rarely studied in double perovskite oxides. Octahedrally coordinated Co atoms are shown to realize intermediate and high spin states for PrBaCo2O5.5 and GdBaCo2O5.5, respectively, while pyramidally coordinated Co atoms always have high spin. It turns out that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence of antisite defects causes parts of the octahedrally coordinated Co atoms to switch from intermediate to high spin.

Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

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Maliha Noshin

2017-01-01

Full Text Available Equilibrium molecular dynamics simulation using 2nd generation Reactive Bond Order interatomic potential has been performed to model the thermal transport of nanometer sized zigzag defected graphene nanoribbons (GNRs containing several types of vacancies. We have investigated the thermal conductivity of defected GNRs as a function of vacancy concentration within a range of 0.5% to 5% and temperature ranging from 300K to 600K, along with a comparative analysis of those for pristine GNRs. We find that, a vacancy concentration of 0.5% leads to over 90% reduction in the thermal conductivity of GNRs. At low defect concentration, the decay rate is faster but ceases gradually at higher defect concentration. With the increasing temperature, thermal conductivity of defected GNRs decreases but shows less variation in comparison with that of pristine GNRs at higher temperatures. Such comprehensive study on several vacancy type defects in GNRs can provide further insight to tune up the thermal transport characteristics of low dimensional carbon nanostructures. This eventually would encourage the characterization of more stable thermal properties in thermal devices at an elevated temperature as well as the potential applicability of GNRs as thermoelectrics.

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

International Nuclear Information System (INIS)

Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

2016-01-01

Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ_B) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökçe, Aytaç Gürhan [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Department of Physics, Dokuz Eylül University, 35160 İzmir (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

2016-12-15

Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ{sub B}) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Introduction and recovery of point defects in electron-irradiated ZnO

International Nuclear Information System (INIS)

Tuomisto, F.; Saarinen, K.; Look, D.C.; Farlow, G.C.

2005-01-01

We have used positron annihilation spectroscopy to study the introduction and recovery of point defects in electron-irradiated n-type ZnO. The irradiation (E el =2 MeV, fluence 6x10 17 cm -2 ) was performed at room temperature, and isochronal annealings were performed from 300 to 600 K. In addition, monochromatic illumination of the samples during low-temperature positron measurements was used in identification of the defects. We distinguish two kinds of vacancy defects: the Zn and O vacancies, which are either isolated or belong to defect complexes. In addition, we observe negative-ion-type defects, which are attributed to O interstitials or O antisites. The Zn vacancies and negative ions act as compensating centers and are introduced at a concentration [V Zn ]≅c ion ≅2x10 16 cm -3 . The O vacancies are introduced at a 10-times-larger concentration [V O ]≅3x10 17 cm -3 and are suggested to be isolated. The O vacancies are observed as neutral at low temperatures, and an ionization energy of 100 meV could be fitted with the help of temperature-dependent Hall data, thus indicating their deep donor character. The irradiation-induced defects fully recover after the annealing at 600 K, in good agreement with electrical measurements. The Zn vacancies recover in two separate stages, indicating that the Zn vacancies are parts of two different defect complexes. The O vacancies anneal simultaneously with the Zn vacancies at the later stage, with an activation energy of E V,O m =1.8±0.1 eV. The negative ions anneal out between the two annealing stages of the vacancies

Computer experiment studies on mechanisms for irradiation induced defect production and annealing processes. Final report

International Nuclear Information System (INIS)

Beeler, J.R. Jr.; Beeler, M.F.

1979-06-01

This research is based on pair potentials used in the Brookhaven work. It extends their use in defect production simulations to the 5 MeV range and characterizes the short term annealing of the primary defect states. Defect properties and interactions are studied. Defect interactions include carbon, helium, and misfit metallic substitutional impurity interactions with vacancy and interstitial defects as well as vacancy-vacancy, interstitial-interstitial and vacancy-interstitial interactions

Computer experiment studies on mechanisms for irradiation induced defect production and annealing processes. Final report

Energy Technology Data Exchange (ETDEWEB)

Beeler, J.R. Jr.; Beeler, M.F.

1979-06-01

This research is based on pair potentials used in the Brookhaven work. It extends their use in defect production simulations to the 5 MeV range and characterizes the short term annealing of the primary defect states. Defect properties and interactions are studied. Defect interactions include carbon, helium, and misfit metallic substitutional impurity interactions with vacancy and interstitial defects as well as vacancy-vacancy, interstitial-interstitial and vacancy-interstitial interactions. (FS)

Hydrogen peroxide reduction in the oxygen vacancies of ZnO nanotubes

International Nuclear Information System (INIS)

Peyghan, Ali Ahmadi; Laeen, Shima Parizad; Aslanzadeh, Saeed Amir; Moradi, Morteza

2014-01-01

The adsorption of a H 2 O 2 molecule on the pristine and O-vacancy defected ZnO nanotubes was investigated by means of density functional calculations. It was found that the molecule prefers to attach to two zinc atoms of the tube from its two oxygen atoms with the adsorption energy of 254.1 kJ/mol. Attachment of the H 2 O 2 to the wall of the tube does not have any significant influence on its highest occupied molecular orbital/lowest unoccupied molecular orbital gap (E g ). The presence of oxygen vacancy defect causes a decrease in the E g of the tube and, as a consequence, may cause an increase in the conductivity of the tube. The zinc atoms of the defect are more reactive toward H 2 O 2 reduction to H 2 O than perfect ones with the adsorption energy of 617.4 kJ/mol. During the adsorption process, the H 2 O 2 was reoriented in such a way that its O atom has diffused into vacancy site, so that O-O and O-H bonds of the molecule were dissociated and an H 2 O is formed. Thus, we think that ZnO-NTs may be a candidate for electrochemical reduction and detection of H 2 O 2 . - Highlights: • H 2 O 2 adsorption on pristine and O-vacancy defected ZnO nanotubes was studied by DFT. • H 2 O 2 does not have any significant influence on the gap of the tube. • Presence of oxygen vacancy defect causes a decrease in the gap of the tube. • ZnO nanotubes may be a candidate for electrochemical reduction and detection of H 2 O 2

Size Effect of Defects on the Mechanical Properties of Graphene

Science.gov (United States)

Park, Youngho; Hyun, Sangil

2018-03-01

Graphene, a two-dimensional material, has been studied and utilized for its excellent material properties. In reality, achieving a pure single-crystalline structure in graphene is difficult, so usually graphene may have various types of defects in it. Vacancies, Stone-Wales defects, and grain boundaries can drastically change the material properties of graphene. Graphene with vacancy defects has been of interest because it is a two-dimensional analogy of three-dimensional porous materials. It has efficient material properties, and can function as a part of modern devices. The mechanical properties have been studied by using molecular dynamics for either a single vacancy defect with various sizes or multiple vacancy defects with same defect ratios. However, it is not clear which one has more influence on the mechanical properties between the size of the defects and the defect ratio. Therefore, we investigated the hole-size effect on the mechanical properties of single-crystalline graphene at various defect ratios. A void defect with large size can have a rather high tensile modulus with a low fracture strain compared to a void defect with small size. We numerically found that the tensile properties of scattered single vacancies is similar to that of amorphous graphene. We suspect that this is due to the local orbital change of the carbon atoms near the boundary of the void defects, so-called the interfacial phase.

Vacancy supersaturations produced by high-energy ion implantation

International Nuclear Information System (INIS)

Venezia, V.C.; Eaglesham, D.J.; Jacobson, D.C.; Gossmann, H.J.

1998-01-01

A new technique for detecting the vacancy clusters produced by high-energy ion implantation into silicon is proposed and tested. This technique takes advantage of the fact that metal impurities, such as Au, are gettered near one-half of the projected range (1/2 R p ) of MeV implants. The vacancy clustered region produced by a 2 MeV Si + implant into silicon has been labeled with Au diffused in from the front surface. The trapped Au was detected by Rutherford backscattering spectrometry (RBS) to profile the vacancy clusters. Cross section transmission electron microscopy (XTEM) analysis shows that the Au in the region of vacancy clusters is in the form of precipitates. By annealing MeV implanted samples prior to introduction of the Au, changes in the defect concentration within the vacancy clustered region were monitored as a function of annealing conditions

Probing defects in ZnO nanostructures by Photoluminescence and Positron Annihilation Spectroscopy

Science.gov (United States)

Ghosh, Manoranjan; Raychaudhuri, A. K.; Chaudhuri, S. K.; Das, Dipankar

2008-03-01

We have investigated defect related emission in the blue green region (2.2 eV -- 2.5 eV) of ZnO nanostructures having spherical (5 nm-15 nm) as well as those with hexagonal platelet and rod like morphologies (20nm-100 nm), synthesized by solvo-thermal route. This emission show anomalous size dependence. Emission energy near 2.2 eV, shifts to higher energy (2.5 eV) for increase in size beyond 20nm when shape of the nanostructures changes. This change in photoluminescence has a close correlation with the size (and shape) induced change in the positron trapping rate which is directly proportional to the defect concentration. The trapping rates show non-monotonous dependence on size. It increases initially as the size increases (5nm-15nm) and then decreases as the size increases beyond 20nm. While increase of the trapping rate on size reduction is expected due to accumulation of more defects at the surface, the initial dependence of the trapping rate on the size (below 20nm) is anomalous. The data are explained by the presence of defects like Zn vacancy and confinement due to size reduction.

Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer

Science.gov (United States)

Wang, Haiyang; Zhao, Xu; Gao, Yonghui; Wang, Tianxing; Wei, Shuyi

2018-04-01

We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr) and one Zr atom + one S atom vacancy (V1Zr+1S) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor.

Optical probe for porosity defect detection on inner diameter surfaces of machined bores

Science.gov (United States)

Kulkarni, Ojas P.; Islam, Mohammed N.; Terry, Fred L.

2010-12-01

We demonstrate an optical probe for detection of porosity inside spool bores of a transmission valve body with diameters down to 5 mm. The probe consists of a graded-index relay rod that focuses a laser beam spot onto the inner surface of the bore. Detectors, placed in the specular and grazing directions with respect to the incident beam, measure the change in scattered intensity when a surface defect is encountered. Based on the scattering signatures in the two directions, the system can also validate the depth of the defect and distinguish porosity from bump-type defects coming out of the metal surface. The system can detect porosity down to a 50-μm lateral dimension and ~40 μm in depth with >3-dB contrast over the background intensity fluctuations. Porosity detection systems currently use manual inspection techniques on the plant floor, and the demonstrated probe provides a noncontact technique that can help automotive manufacturers meet high-quality standards during production.

Bremsstrahlung-induced highly penetrating probes for nondestructive assay and defect analysis

CERN Document Server

Selim, F A; Harmon, J F; Kwofie, J; Spaulding, R; Erickson, G; Roney, T

2002-01-01

Nondestructive assay and defect analysis probes based on bremsstrahlung-induced processes have been developed to identify elements and probe defects in large volume samples. Bremsstrahlung beams from (electron accelerators) with end-point energies both above and below neutron emission threshold have been used. Below neutron emission threshold these beams (from 6 MeV small pulsed linacs), which exhibit high penetration, create positrons via pair production inside the material and produce X-ray fluorescence (XRF) radiation. Chemical assays of heavy elements in thick samples up to 10 g/cm sup 2 thick are provided by energy dispersive XRF measurements. The pair-produced positrons annihilate within the material, thereby emitting 511 keV gamma radiation. Doppler broadening spectroscopy of the 511 keV radiation can be performed to characterize the material and measure defects in samples of any desired thickness. This technique has successfully measured induced strain due to tensile stress in steel samples of 0.64 cm...

Point defect states in Sb-doped germanium

Energy Technology Data Exchange (ETDEWEB)

Patel, Neil S., E-mail: neilp@mit.edu; Monmeyran, Corentin, E-mail: comonmey@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Agarwal, Anuradha [Microphotonics Center, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Kimerling, Lionel C. [Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Microphotonics Center, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)

2015-10-21

Defect states in n-type Sb-doped germanium were investigated by deep-level transient spectroscopy. Cobalt-60 gamma rays were used to generate isolated vacancies and interstitials which diffuse and react with impurities in the material to form four defect states (E{sub 37}, E{sub 30}, E{sub 22}, and E{sub 21}) in the upper half of the bandgap. Irradiations at 77 K and 300 K as well as isothermal anneals were performed to characterize the relationships between the four observable defects. E{sub 37} is assigned to the Sb donor-vacancy associate (E-center) and is the only vacancy containing defect giving an estimate of 2 × 10{sup 11 }cm{sup −3} Mrad{sup −1} for the uncorrelated vacancy-interstitial pair introduction rate. The remaining three defect states are interstitial associates and transform among one another. Conversion ratios between E{sub 22}, E{sub 21}, and E{sub 30} indicate that E{sub 22} likely contains two interstitials.

Gamma-induced defect production in ZrO2-Y2O3 crystals with different defectiveness

International Nuclear Information System (INIS)

Ashurov, M.Kh.; Amonov, M.Z.; Rakov, A.F.

2002-01-01

Full text: The defectiveness degree of ZrO 2 -Y 2 O 3 crystals depends on stabilizer concentration. The work is aimed at study gamma-induced defect production in crystals with different concentration of stabilizer and defects generated by neutron irradiation. Absorption spectra were measured with Specord M-40. It was found, that after gamma-irradiation of as-grown crystals up to some dose the intensity of absorption band at 420 nm reaches the maximum level of saturation. The dose of saturation depends of the concentration of stabilizer. It means that gamma-radiation does not produce any additional defects of structure. The oxygen vacancies existing in as-grown crystals are filled by the radiation induced electrons. Since the number of oxygen vacancies depends on the stabilizer concentration, then all these vacancies can be occupied by electrons at different gamma-doses. In crystals pre-irradiated with different neutron fluences followed by gamma-irradiation, the intensity of absorption bands at 420 and 530 nm increases in two stages. The gamma-dose of the second stage beginning decreases as the neutron fluence grows. The first stage of the absorption increase is due to developing of vacancies existing in as-grown crystals. The second stage is caused by generation of additional vacancies as the result of non-radiative exciton decay near the existing structure damages. The decrease of the gamma-dose, when the second stage of vacancy accumulation begins, results from the neutron induced structure damage degree

Anisotropic bias dependent transport property of defective phosphorene layer

Science.gov (United States)

Umar Farooq, M.; Hashmi, Arqum; Hong, Jisang

2015-01-01

Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less than that in graphene. The defect configuration strongly affects the electronic structure. The band gap vanishes in single vacancy layers, but the band gap reappears in divacancy layers. Interestingly, a single vacancy defect behaves like a p-type impurity for transport property. Unlike the common belief, we observe that the vacancy defect can contribute to greatly increasing the current. Along the zigzag direction, the current in the most stable single vacancy structure was significantly increased as compared with that found in the pristine layer. In addition, the current along the armchair direction was always greater than along the zigzag direction and we observed a strong anisotropic current ratio of armchair to zigzag direction. PMID:26198318

Natural defects and defects created by ionic implantation in zinc tellurium

International Nuclear Information System (INIS)

Roche, J.P.; Dupuy, M.; Pfister, J.C.

1977-01-01

Various defects have been studied in ZnTe crystals by transmission electron microscope and by scanning electron microscope in cathodo-luminescence mode: grain boundaries, sub-grain boundaries, twins. Ionic implants of boron (100 keV - 2x10 14 and 10 15 ions cm -2 ) were made on these crystals followed by isochrone annealing (30 minutes) of zinc under partial pressure at 550, 650 and 750 0 C. The nature of the defects was determined by transmission electron microscope: these are interstitial loops (b=1/3 ) the size of which varies between 20 A (non-annealed sample) and 180A (annealed at 750 0 C). The transmission electron microscope was also used to make concentration profiles of defects depending on depth. It is found that for the same implant (2x10 14 ions.cm -2 ), the defect peak moves towards the exterior of the crystal as the annealing temperature rises (400 - 1000 and 7000 A for the three annealings). These results are explained from a model which allows for the coalescence of defects and considers the surface of the sample as being the principal source of vacancies. During the annealings, the migration of vacancies brings about the gradual annihilation of the implant defects. The adjustment of certain calculation parameters on the computer result in giving 2 eV as energy value for the formation of vacancies [fr

Effect of vacancies on the mechanical properties of phosphorene nanotubes

Science.gov (United States)

Sorkin, V.; Zhang, Y. W.

2018-06-01

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young’s modulus is reduced, while the radial and thickness Poisson’s ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

Science.gov (United States)

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Effect on hydrogen adsorption due to a lonely or a pair of carbon vacancies on the graphene layer

International Nuclear Information System (INIS)

Arellano, J S

2017-01-01

The influence on the hydrogen molecule adsorption on a pristine and a defective graphene layer is compared. The different lengths for the C-C bonds on the graphene layer with one vacancy are visualized and compared respect to pristine graphene. The energy of formation of one vacancy is calculated and a comparison of the binding energy for the hydrogen molecule is presented when the molecule is adsorbed on pristine graphene or on the defective graphene layer. The adsorption is studied for a single vacancy and at least for two different pairs of carbon vacancies. The qualitative general result, and contrary to the expected effect of the carbon vacancies on the hydrogen adsorption is that the rearrangement of the carbon atoms on the defective graphene layer allows only a relatively small increase in the magnitude of the binding energy for the hydrogen molecule. (paper)

Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

Energy Technology Data Exchange (ETDEWEB)

Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

2016-10-01

The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

Origin of unbalanced reaction of vacancies and interstitials during irradiation with cascades and influence on microstructural evolution

International Nuclear Information System (INIS)

Kiritani, M.; Yoshiie, T.; Kojima, S.; Satoh, Y.

1993-01-01

Based upon the underlying premise that all the microstructure evolution during irradiation results from the asymetrical reaction between vacancies and interstitials, the origin of the asymetry is sought and categorized, and the mechanism of defect structure evolution for each source of asymetry is investigated. The role of neutral sinks and the influence of dislocations are examined for the cases of irradiation with and without cascade damage. Vacancy cluster formation directly from cascades is found to favor the generation of freely migrating interstitials. Stochastic fluctuations of the point defect reactions under the balanced condition of vacancy and interstitial is experimentally detected, and the important role of the fluctuations is found in the determination of the fate of small interstitial cluster embryos produced by cascade damage. The influence of the unbalanced point defect reaction starting from difference in spacial distribution between vacancies and interstitials formed by cascade collisions is discussed as one of the important origins of vacancy dominant reactions. (orig.)

Dependence of hydrogen-induced lattice defects and hydrogen embrittlement of cold-drawn pearlitic steels on hydrogen trap state, temperature, strain rate and hydrogen content

International Nuclear Information System (INIS)

Doshida, Tomoki; Takai, Kenichi

2014-01-01

The effects of the hydrogen state, temperature, strain rate and hydrogen content on hydrogen embrittlement susceptibility and hydrogen-induced lattice defects were evaluated for cold-drawn pearlitic steel that absorbed hydrogen in two trapping states. Firstly, tensile tests were carried out under various conditions to evaluate hydrogen embrittlement susceptibility. The results showed that peak 2 hydrogen, desorbed at temperatures above 200 °C as determined by thermal desorption analysis (TDA), had no significant effect on hydrogen embrittlement susceptibility. In contrast, hydrogen embrittlement susceptibility increased in the presence of peak 1 hydrogen, desorbed from room temperature to 200 °C as determined by TDA, at temperatures higher than −30 °C, at lower strain rates and with higher hydrogen content. Next, the same effects on hydrogen-induced lattice defects were also evaluated by TDA using hydrogen as a probe. Peak 2 hydrogen showed no significant effect on either hydrogen-induced lattice defects or hydrogen embrittlement susceptibility. It was found that hydrogen-induced lattice defects formed under the conditions where hydrogen embrittlement susceptibility increased. This relationship indicates that hydrogen embrittlement susceptibility was higher under the conditions where the formation of hydrogen-induced lattice defects tended to be enhanced. Since hydrogen-induced lattice defects formed by the interaction between hydrogen and strain were annihilated by annealing at a temperature of 200 °C, they were presumably vacancies or vacancy clusters. One of the common atomic-level changes that occur in cold-drawn pearlitic steel showing higher hydrogen embrittlement susceptibility is the formation of vacancies and vacancy clusters

Cation vacancies and electrical compensation in Sb-doped thin-film SnO2 and ZnO

International Nuclear Information System (INIS)

Korhonen, E; Prozheeva, V; Tuomisto, F; Bierwagen, O; Speck, J S; White, M E; Galazka, Z; Liu, H; Izyumskaya, N; Avrutin, V; Özgür, Ü; Morkoç, H

2015-01-01

We present positron annihilation results on Sb-doped SnO 2 and ZnO thin films. The vacancy types and the effect of vacancies on the electrical properties of these intrinsically n-type transparent semiconducting oxides are studied. We find that in both materials low and moderate Sb-doping leads to formation of vacancy clusters of variable sizes. However, at high doping levels cation vacancy defects dominate the positron annihilation signal. These defects, when at sufficient concentrations, can efficiently compensate the n-type doping produced by Sb. This is the case in ZnO, but in SnO 2 the concentrations appear too low to cause significant compensation. (invited article)

Cation vacancies and electrical compensation in Sb-doped thin-film SnO2 and ZnO

Science.gov (United States)

Korhonen, E.; Prozheeva, V.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; White, M. E.; Galazka, Z.; Liu, H.; Izyumskaya, N.; Avrutin, V.; Özgür, Ü.; Morkoç, H.

2015-02-01

We present positron annihilation results on Sb-doped SnO2 and ZnO thin films. The vacancy types and the effect of vacancies on the electrical properties of these intrinsically n-type transparent semiconducting oxides are studied. We find that in both materials low and moderate Sb-doping leads to formation of vacancy clusters of variable sizes. However, at high doping levels cation vacancy defects dominate the positron annihilation signal. These defects, when at sufficient concentrations, can efficiently compensate the n-type doping produced by Sb. This is the case in ZnO, but in SnO2 the concentrations appear too low to cause significant compensation.

A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy

Science.gov (United States)

Si, Chao; Li, Liang; Lu, Gui; Cao, Bing-Yang; Wang, Xiao-Dong; Fan, Zhen; Feng, Zhi-Hai

2018-04-01

Graphene has received great attention due to its fascinating thermal properties. The inevitable defects in graphene, such as single vacancy, doping, and functional group, greatly affect the thermal conductivity. The sole effect of these defects on the thermal conductivity has been widely studied, while the mechanisms of the coupling effects are still open. We studied the combined effect of defects with N-doping, the -CH3 group, and single vacancy on the thermal conductivity of multi-layer graphene at various temperatures using equilibrium molecular dynamics with the Green-Kubo theory. The Taguchi orthogonal algorithm is used to evaluate the sensitivity of N-doping, the -CH3 group, and single vacancy. Sole factor analysis shows that the effect of single vacancy on thermal conductivity is always the strongest at 300 K, 700 K, and 1500 K. However, for the graphene with three defects, the single vacancy defect only plays a significant role in the thermal conductivity modification at 300 K and 700 K, while the -CH3 group dominates the thermal conductivity reduction at 1500 K. The phonon dispersion is calculated using a spectral energy density approach to explain such a temperature dependence. The combined effect of the three defects further decreases the thermal conductivity compared to any sole defect at both 300 K and 700 K. The weaker single vacancy effect is due to the stronger Umklapp scattering at 1500 K, at which the combined effect seriously covers almost all the energy gaps in the phonon dispersion relation, significantly reducing the phonon lifetimes. Therefore, the temperature dependence only appears on the multi-layer graphene with combined defects.

Exchange and Dzyaloshinskii-Moriya interactions in bulk FeGe: Effects of atomic vacancies

Science.gov (United States)

Loh, G. C.; Gan, C. K.

2017-05-01

We examine the effects of atomic vacancies on the (1) spin interaction, and (2) electronic character in the cubic B20 chiral magnet FeGe. For the former, Heisenberg exchange and Dzyaloshinskii-Moriya (DM) interactions are studied. The latter is done via a particular Wannier flavor of the Hamiltonian in the form of maximally-localized Wannier functions (MLWFs). Using first-principles calculations based on full-potential linearized augmented plane-wave (FLAPW)-based density functional theory (DFT), the spin order of bulk FeGe, in its pristine form, and with a Fe (Fe75%Ge100%) or Ge vacancy (Fe100%Ge75%) is investigated. Despite the presence of vacancies, the ground state of FeGe remains helimagnetic, i.e. spin spirals in FeGe are fairly robust. The energetic stability of FeGe increases in the presence of the vacancies. The spiral size is increased by approximately 40%, suggesting that vacancies can be introduced to manipulate the chiral order. The vacancies lift the band degeneracy in the valence manifold of the Wannier-interpolated band structures. Only the spin-down Fermi surfaces are substantially different between the pristine and defective FeGe; it is electron-like in the pristine case, but largely hole-like in the defective ones. The Ge vacancy splits the Fermi surface more than the Fe vacancy. The Heisenberg exchange between nearest Fe pairs is ferromagnetic in pristine FeGe. This Fe-Fe interaction remains ferromagnetic, albeit a slight decrease in strength, in the presence of a Fe vacancy. In contrast, a Ge vacancy in FeGe induces anti-ferromagnetism between nearest Fe pairs. By including spin-orbit coupling effects, we find that the DM interaction of defective FeGe is reversed in sign, and it is more uniform in strength along the three highly symmetric directions, relative to that in pristine FeGe. All in all, the versatility of FeGe makes it an excellent functional material, especially in data storage and spintronics applications.

HYDROGEN VACANCY INTERACTION IN MOLYBDENUM

NARCIS (Netherlands)

Abd El Keriem, M.S.; van der Werf, D.P.; Pleiter, F

1993-01-01

Vacancy-hydrogen interaction in molybdenum was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. The complex InV2 turned out to trap up to two hydrogen atoms: trapping of a single hydrogen atom gives rise to a decrease of the quadrupole

Enhanced room temperature ferromagnetism in electrodeposited Co-doped ZnO nanostructured thin films by controlling the oxygen vacancy defects

Energy Technology Data Exchange (ETDEWEB)

Simimol, A. [Nanomaterials Research Lab, Surface Engineering Division, CSIR-National Aerospace Laboratories, Post Bag No. 1779, Bangalore 560017 (India); Department of Physics, National Institute of Technology Calicut, Calicut 673601 (India); Anappara, Aji A. [Department of Physics, National Institute of Technology Calicut, Calicut 673601 (India); Greulich-Weber, S. [Department of Physics, Nanophotonic Materials, Faculty of Science, University of Paderborn, 33095 Paderborn (Germany); Chowdhury, Prasanta [Nanomaterials Research Lab, Surface Engineering Division, CSIR-National Aerospace Laboratories, Post Bag No. 1779, Bangalore 560017 (India); Barshilia, Harish C., E-mail: harish@nal.res.in

2015-06-07

We report the growth of un-doped and cobalt doped ZnO nanostructures fabricated on FTO coated glass substrates using electrodeposition method. A detailed study on the effects of dopant concentration on morphology, structural, optical, and magnetic properties of the ZnO nanostructures has been carried out systematically by varying the Co concentration (c.{sub Co}) from 0.01 to 1 mM. For c.{sub Co }≤ 0.2 mM, h-wurtzite phase with no secondary phases of Co were present in the ZnO nanostructures. For c.{sub Co} ≤ 0.2 mM, the photoluminescence spectra exhibited a decrease in the intensity of ultraviolet emission as well as band-gap narrowing with an increase in dopant concentration. All the doped samples displayed a broad emission in the visible range and its intensity increased with an increase in Co concentration. It was found that the defect centers such as oxygen vacancies and zinc interstitials were the source of the visible emission. The X-ray photoelectron spectroscopy studies revealed, Co was primarily in the divalent state, replacing the Zn ion inside the tetrahedral crystal site of ZnO without forming any cluster or secondary phases of Co. The un-doped ZnO nanorods exhibited diamagnetic behavior and it remained up to a c.{sub Co} of 0.05 mM, while for c.{sub Co }> 0.05 mM, the ZnO nanostructures exhibited ferromagnetic behavior at room temperature. The coercivity increased to 695 G for 0.2 mM Co-doped sample and then it decreased for c.{sub Co }> 0.2 mM. Our results illustrate that up to a threshold concentration of 0.2 mM, the strong ferromagnetism is due to the oxygen vacancy defects centers, which exist in the Co-doped ZnO nanostructures. The origin of strong ferromagnetism at room temperature in Co-doped ZnO nanostructures is attributed to the s-d exchange interaction between the localized spin moments resulting from the oxygen vacancies and d electrons of Co{sup 2+} ions. Our findings provide a new insight for tuning the

Vacancy identification in Co+ doped rutile TiO2 crystal with positron annihilation spectroscopy

International Nuclear Information System (INIS)

Ma Minyang; Qin Xiubo; Wang Baoyi; Wu Weiming

2013-01-01

Background: Room temperature Diluted Magnetic Semiconductor (DMS) is a critical path in the study of spin-electronic devices, but there are many disputes in the intrinsic properties and origin of the room temperature ferromagnetism. Positron annihilation spectroscopy (PAS) is a powerful technique for evaluating vacancy-type defects. Purpose: We aim to establish the relationship between the defect structure and ferromagnetism of the materials by analyzing the parameters of positron annihilation. Methods: Co-doped rutile TiO 2 films were synthesized by ion implantation and extensively studied by variable energy positron annihilation Doppler broadening spectroscopy (DBS) and coincidence Doppler broadening (CDB) measurements with variable energy slow positron beam for identification of the vacancies. Results: The results of DBS showed that a newly formed type of vacancy could be concluded by the S-W plot and the CDB results indicated that the oxygen vacancy (Vo) complex Ti-Co-Vo and/or Ti-Vo were formed with Co ions implantation and the vacancy concentration increased with increasing dopant dose. Conclusion: We identify that the generation of Ti-Vo and/or Ti-Co-Vo vacancy complex are induced by the existence of excess Ti 3d electrons around the oxygen vacancy. (authors)

Study on defect properties of nanocrystalline TiO2 during phase transition by positron annihilation lifetime

Science.gov (United States)

Zheng, F.; Liu, Y.; Liu, Z.; Dai, Y.-Q.; Fang, P.-F.; Wang, S.-J.

2012-08-01

The defect properties of nanocrystalline TiO2 were investigated by positron annihilation lifetime spectroscopy (PALS) and X-ray diffraction (XRD) as a function of annealed temperature that ranged from 300 to 850 °C. Below 500 °C, the measured positron lifetimes of τ1 (200-206 ps) and τ2 (378-402 ps) revealed the existence of mono-vacancy and vacancy-clusters at grain surface and in the micro-void of intergranular region. Between 500 and 750 °C, the phase transition from anatase to rutile was probed by the variations of positron lifetime and XRD pattern. With the increasing temperature from 500 to 850 °C, the positron lifetime τ1, τ2 and its intensity I2 sharply decreased from 200 ps, 378 ps, and 60% to 135 ps, 274 ps, and 33%, respectively. The results clearly indicate that the mono-vacancy or vacancy-clusters at grain surface and micro-voids between the grains were annealed out during the phase transition.

Electron irradiation-induced defects in ZnO studied by positron annihilation

International Nuclear Information System (INIS)

Chen, Z.Q.; Maekawa, M.; Kawasuso, A.; Sakai, S.; Naramoto, H.

2006-01-01

ZnO crystals were subjected to 3 MeV electron irradiation up to a high dose of 5.5x10 18 cm -2 . The production and recovery of vacancy defects were studied by positron annihilation spectroscopy. The increase of positron lifetime and Doppler broadening S parameter after irradiation indicates introduction of V Zn related defects. Most of these vacancies are annealed at temperatures below 200 o C. However, after annealing at around 400 o C, secondary defects are produced. All the vacancy defects are annealed out at around 700 o C

Accuracy of cone beam computed tomography, intraoral radiography, and periodontal probing for periodontal bone defects measurement

Directory of Open Access Journals (Sweden)

Eskandarlo A

2011-02-01

Full Text Available "nBackground and Aims: Cone beam computed tomography (CBCT produces high-quality data about diagnosis and periodontal treatment. To date, there is not enough research regarding periodontal bone measurement using CBCT. The aim of this study was to compare the accuracy of CBCT in measuring periodontal defects to that of intraoral radiography and probing methods."nMaterials and Methods: Two-hundred and eighteen artificial osseous defects (buccal and lingual infrabony, interproximal, horizontal, crater, dehiscence and fenestration defects were created on 13 mandibles of dry skulls. The mandibles were put into a plexiglass box full of water to simulate soft tissue. CBCT images, radiographic images taken with parallel technique and direct measurements using a WHO periodontal probe were recorded and compared to a standard reference (digital caliper. Inter and intra observe consistencies were assessed using Intra class correlation coefficient and pearson correlation."nResults: Inter and intra observer consistencies were high for CBCT and probing methods (ICC- Intra class correlation coefficient>88%, but moderate for intraoral radiography (ICC-Intra class correlation coefficient > 54%. There were not any significant differences between observers for all techniques (P>0/05. According to paired T-test analysis, mean difference for CBCT technique (0.01 mm was lower than that for probing (0.04 mm and radiography (0.62 mm. CBCT was able to measure all kinds of lesions, but radiography could not measure defects in the buccal and lingual sites."nConclusion: All three modalities are useful for identifying periodontal defects. Compared to probing and radiography, the CBCT technique has the most accuracy in measuring periodontal defects.

Role of Defects and Adsorbed Water Film in Influencing the Electrical, Optical and Catalytic Properties of Transition Metal Oxides

Science.gov (United States)

Wang, Qi

Transition metal oxides (TMOs) constitute a large group of materials that exhibit a wide range of optical, electrical, electrochemical, dielectric and catalytic properties, and thus making them highly regarded as promising materials for a variety of applications in next generation electronic, optoelectronic, catalytic, photonic, energy storage and energy conversion devices. Some of the unique properties of TMOs are their strong electron-electron correlations that exists between the valence electrons of narrow d- or f-shells and their ability to exist in variety of oxidation states. This gives TMOs an enormous range of fascinating electronic and other physical properties. Many of these remarkable properties of TMOs arises from the complex surface charge transfer processes at the oxide surface/electrochemical redox species interface and non-stoichiometry due to the presence of lattice vacancies that may cause significant perturbation to the electronic structure of the material. Stoichiometry, oxidation state of the metal center and lattice vacancy defects all play important roles in affecting the physical properties, electronic structures, device behavior and other functional properties of TMOs. However, the underlying relationships between them is not clearly known. For instance, the exchange of electrons between adsorbates and defects can lead to the passivation of existing defect states or formation of new defects, both of which affect defect equilibria, and consequently, functional properties. In depth understanding of the role of lattice defects on the electrical, catalytic and optical properties of TMOs is central to further expansion of the technological applications of TMO based devices. The focus of this work is to elucidate the interactions of vacancy defects with various electrochemical adsorbates in TMOs. The ability to directly probe the interactions of vacancy defects with gas and liquid phase species under in-operando conditions is highly desirable to

Point Defects in Binary Laves-Phase Alloys

Energy Technology Data Exchange (ETDEWEB)

Liaw, P.K.; Liu, C.T.; Pike, L.M.; Zhu, J.H.

1999-01-11

Point defects in the binary C15 NbCrQ and NbCoz, and C 14 NbFe2 systems on both sides of stoichiometry were studied by both bulk density and X-ray Iattiee parameter measurements. It was found that the vacancy concentrations in these systems after quenching from 1000"C are essentially zero. The constitutional defects on both sides of stoichiometry for these systems were found to be of the anti-site type in comparison with the model predictions. Thermal vacancies exhibiting a maximum at the stoichiometric composition were obtained in NbCr2 Laves phase alloys after quenching from 1400"C. However, there are essentially no thermal vacancies in NbFe2 alloys after quenching from 1300oC. Anti-site hardening was found on both sides of stoichiometry for all the tie Laves phase systems studied, while the thermal vacancies in NbCr2 alloys quenched from 1400'C were found to soften the Laves phase. The anti-site hardening of the Laves phases is similar to that of the B2 compounds and the thermal vacancy softening is unique to the Laves phase. Neither the anti-site defects nor the thermal vacancies affect the fracture toughness of the Laves phases significantly.

Magnesium Vacancy Segregation and Fast Pipe Diffusion for the ½{110} Edge Dislocation in MgO

Science.gov (United States)

Walker, A. M.; Zhang, F.; Wright, K.; Gale, J. D.

2009-12-01

The movement of point defects in minerals plays a key role in determining their rheological properties, both by permitting diffusional creep and by allowing recovery by dislocation climb. Point defect diffusion can also control the kinetics of phase transitions and grain growth, and can determine the rate of chemical equilibration between phases. Because of this, and the difficulties associated with experimental studies of diffusion, the simulation of point defect formation and migration has been a subject of considerable interest in computational mineral physics. So far, studies have concentrated on point defects moving through otherwise perfect crystals. In this work we examine the behavior of magnesium vacancies close to the core of an edge dislocation in MgO and find that the dislocation dramatically changes the behavior of the point defect. An atomic scale model of the ½{110} edge dislocation in MgO was constructed by applying the anisotropic linear elastic displacement field to the crystal structure and subsequently minimizing the energy of the crystal close to the dislocation core using a parameterized potential model. This process yielded the structure of an isolated edge dislocation in an otherwise perfect crystal. The energy cost associated with introducing magnesium vacancies around the dislocation was then mapped and compared to the formation energy of an isolated magnesium vacancy in bulk MgO. We find that the formation energy of magnesium vacancies around the dislocation mirrors the elastic strain field. Above the dislocation line σxx and σyy are negative and the strain field is compressional. Atoms are squeezed together to make room for the extra half plane effectively increasing the pressure in this region. Below the dislocation line σxx and σyy are positive and the strain field is dilatational. Planes of atoms are pulled apart to avoid a discontinuity across the glide plane and the effective pressure is decreased. In the region with a

Density of thermal vacancies in γ-Ti-Al-M, M = Si, Cr, Nb, Mo, Ta or W

International Nuclear Information System (INIS)

Woodward, C.; Kajihara, S.

1999-01-01

Modifications to alloy chemistry are often used to tailor the intrinsic flow behavior of structural materials. Models of creep in intermetallic alloys must account for the influence of chemistry on the available intrinsic creep mechanisms. As in simple metals the presence of vacancies strongly influences bulk diffusion processes in these materials. Limiting the density of constitutional and thermal vacancies by alloying may produce materials with enhanced creep properties. The energy of intrinsic and substitutional point defects in L1 0 TiAl is calculated within a first principles, local density functional theory framework. Relaxed structures and energies for vacancies, antisites and solid solutions are calculated using a plane-wave-pseudopotential method. Calculated defect energies are used within a canonical ensemble formalism to estimate the point defect densities as a function of temperature and composition. The density of vacancies is found to be sensitive to the underlying stoichiometry of TiAl. The dependence of the vacancy concentration for solid solutions of Si, Cr, Nb, Mo, Ta and W is also predicted

Defect dynamics in Li substituted nanocrystalline ZnO: A spectroscopic analysis

Science.gov (United States)

Ghosh, S.; Nambissan, P. M. G.; Thapa, S.; Mandal, K.

2014-12-01

Very recently, vacancy-type defects have been found to play a major role in stabilizing d0 ferromagnetism in various low dimensional ZnO systems. In this context, the evolution of vacancy-type defects within the ZnO nanocrystals due to the doping of ZnO by alkali metal lithium (Li) is investigated using X-ray photoelectron (XPS), photoluminescence (PL) and positron annihilation spectroscopy (PAS). Li-doping is found to have significant effects in modifying the vacancy-type defects, especially the Zn vacancy (VZn) defects within the ZnO lattice. XPS measurement indicated that initially the Li1+ ions substitute at Zn2+ sites, but when Li concentration exceeds 7 at%, excess Li starts to move through the interstitial sites. The increase in positron lifetime components and the lineshape S-parameter obtained from coincident Doppler broadening spectra with Li-doping indicated an enhancement of VZn defect concentration within the doped ZnO lattice. The vacancy type defects, initially of the predominant configuration VZn+O+Zn got reduced to neutral ZnO divacancies due to the partial recombination by the doped Li1+ ions but, when the doping concentration exceeded 7 at% and Li1+ ions started migrating to the interstitials, positron diffusion is partly impeded and this results in reduced probability of annihilation. PL spectra have shown intense green and yellow-orange emission due to the stabilization of a large number of VZn defects and Li substitutional (LiZn) defects respectively. Hence Li can be a very useful dopant in stabilizing and modifying significant amount of Zn vacancy-defects which can play a useful role in determining the material behavior.

Defect dynamics in Li substituted nanocrystalline ZnO: A spectroscopic analysis

International Nuclear Information System (INIS)

Ghosh, S.; Nambissan, P.M.G.; Thapa, S.; Mandal, K.

2014-01-01

Very recently, vacancy-type defects have been found to play a major role in stabilizing d 0 ferromagnetism in various low dimensional ZnO systems. In this context, the evolution of vacancy-type defects within the ZnO nanocrystals due to the doping of ZnO by alkali metal lithium (Li) is investigated using X-ray photoelectron (XPS), photoluminescence (PL) and positron annihilation spectroscopy (PAS). Li-doping is found to have significant effects in modifying the vacancy-type defects, especially the Zn vacancy (V Zn ) defects within the ZnO lattice. XPS measurement indicated that initially the Li 1+ ions substitute at Zn 2+ sites, but when Li concentration exceeds 7 at%, excess Li starts to move through the interstitial sites. The increase in positron lifetime components and the lineshape S-parameter obtained from coincident Doppler broadening spectra with Li-doping indicated an enhancement of V Zn defect concentration within the doped ZnO lattice. The vacancy type defects, initially of the predominant configuration V Zn+O+Zn got reduced to neutral ZnO divacancies due to the partial recombination by the doped Li 1+ ions but, when the doping concentration exceeded 7 at% and Li 1+ ions started migrating to the interstitials, positron diffusion is partly impeded and this results in reduced probability of annihilation. PL spectra have shown intense green and yellow-orange emission due to the stabilization of a large number of V Zn defects and Li substitutional (Li Zn ) defects respectively. Hence Li can be a very useful dopant in stabilizing and modifying significant amount of Zn vacancy-defects which can play a useful role in determining the material behavior

Point defects in nickel

International Nuclear Information System (INIS)

Peretto, P.

1969-01-01

The defects in electron irradiated nickel (20 deg. K) or neutron irradiated nickel (28 deg. K) are studied by simultaneous analysis using the magnetic after-effect, electron microscopy and electrical resistivity recovery. We use zone refined nickel (99.999 per cent) which, for some experiments, is alloyed with a small amount of iron (for example 0.1 per cent Fe). The temperature dependant electrical recovery may be divided in four stages. The sub-stages I B (31 deg. K), I C (42 deg. K), I D (from to 57 deg. K) and I E (62 deg. K) of stage I are due to the disappearance of single interstitials into vacancies. The interstitial defect has a split configuration with a migration energy of about 0.15 eV. In the close pair which disappears in stage I B the interstitial is found to be in a 3. neighbour position whilst in stage I D it is near the direction from the vacancy. In stage I E there is no longer any interaction between the interstitial and the vacancy. The stage II is due to more complicated interstitial defects: di-interstitials for stage II B (84 deg. K) and larger and larger interstitial loops for the following sub-stages. The loops may be seen by electron microscopy. Impurities can play the role of nucleation centers for the loops. Stages III A (370 deg. K) and III B (376 deg. K) are due to two types of di-vacancies. During stage IV (410 deg. K) the single vacancies migrate. Vacancy type loops and interstitial type loops grow concurrently and disappear at about 800 deg. K as observed by electron microscopy. (author) [fr

Electron irradiation-induced defects in ZnO studied by positron annihilation

Energy Technology Data Exchange (ETDEWEB)

Chen, Z.Q. [Advanced Science Research Center, Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan)]. E-mail: zhiquanchen@hotmail.com; Maekawa, M. [Advanced Science Research Center, Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Kawasuso, A. [Advanced Science Research Center, Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Sakai, S. [Advanced Science Research Center, Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Naramoto, H. [Advanced Science Research Center, Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan)

2006-04-01

ZnO crystals were subjected to 3 MeV electron irradiation up to a high dose of 5.5x10{sup 18} cm{sup -2}. The production and recovery of vacancy defects were studied by positron annihilation spectroscopy. The increase of positron lifetime and Doppler broadening S parameter after irradiation indicates introduction of V {sub Zn} related defects. Most of these vacancies are annealed at temperatures below 200 {sup o}C. However, after annealing at around 400 {sup o}C, secondary defects are produced. All the vacancy defects are annealed out at around 700 {sup o}C.

Defect investigations of micron sized precipitates in Al alloys

Science.gov (United States)

Klobes, B.; Korff, B.; Balarisi, O.; Eich, P.; Haaks, M.; Kohlbach, I.; Maier, K.; Sottong, R.; Staab, T. E. M.

2011-01-01

A lot of light aluminium alloys achieve their favourable mechanical properties, especially their high strength, due to precipitation of alloying elements. This class of age hardenable Al alloys includes technologically important systems such as e.g. Al-Mg-Si or Al-Cu. During ageing different precipitates are formed according to a specific precipitation sequence, which is always directed onto the corresponding intermetallic equilibrium phase. Probing the defect state of individual precipitates requires high spatial resolution as well as high chemical sensitivity. Both can be achieved using the finely focused positron beam provided by the Bonn Positron Microprobe (BPM) [1] in combination with the High Momentum Analysis (HMA) [2]. Employing the BPM, structures in the micron range can be probed by means of the spectroscopy of the Doppler broadening of annihilation radiation (DBAR). On the basis of these prerequisites single precipitates of intermetallic phases in Al-Mg-Si and Al-Cu, i.e. Mg2Si and Al2Cu, were probed. A detailed interpretation of these measurements necessarily relies on theoretical calculations of the DBAR of possible annihilation sites. These were performed employing the DOPPLER program. However, previous to the DBAR calculation the structures, which partly contain vacancies, were relaxed using the ab-initio code SIESTA, i.e. the atomic positions in presence of a vacancy were recalculated.

Defect investigations of micron sized precipitates in Al alloys

Energy Technology Data Exchange (ETDEWEB)

Klobes, B; Korff, B; Balarisi, O; Eich, P; Haaks, M; Kohlbach, I; Maier, K; Sottong, R [Helmholtz-Institut fuer Strahlen- und Kernphysik, Nussallee 14-16, D-53115 Bonn (Germany); Staab, T E M, E-mail: klobes@hiskp.uni-bonn.de [Fraunhofer ISC, Neunerplatz 2, D-97082 Wuerzburg (Germany)

2011-01-01

A lot of light aluminium alloys achieve their favourable mechanical properties, especially their high strength, due to precipitation of alloying elements. This class of age hardenable Al alloys includes technologically important systems such as e.g. Al-Mg-Si or Al-Cu. During ageing different precipitates are formed according to a specific precipitation sequence, which is always directed onto the corresponding intermetallic equilibrium phase. Probing the defect state of individual precipitates requires high spatial resolution as well as high chemical sensitivity. Both can be achieved using the finely focused positron beam provided by the Bonn Positron Microprobe (BPM) in combination with the High Momentum Analysis (HMA). Employing the BPM, structures in the micron range can be probed by means of the spectroscopy of the Doppler broadening of annihilation radiation (DBAR). On the basis of these prerequisites single precipitates of intermetallic phases in Al-Mg-Si and Al-Cu, i.e. Mg{sub 2}Si and Al{sub 2}Cu, were probed. A detailed interpretation of these measurements necessarily relies on theoretical calculations of the DBAR of possible annihilation sites. These were performed employing the DOPPLER program. However, previous to the DBAR calculation the structures, which partly contain vacancies, were relaxed using the ab-initio code SIESTA, i.e. the atomic positions in presence of a vacancy were recalculated.

Defect identification using positrons

International Nuclear Information System (INIS)

Beling, C.D.; Fung, S.

2001-01-01

The current use of the lifetime and Doppler broadening techniques in defect identification is demonstrated with two studies, the first being the identification of carbon vacancy in n-6H SiC through lifetime spectroscopy, and the second the production of de-hydrogenated voids in α-Si:H through light soaking. Some less conventional ideas are presented for more specific defect identification, namely (i) the amalgamation of lifetime and Doppler techniques with conventional deep level transient spectroscopy in what may be called ''positron-deep level transient spectroscopy'', and (ii) the extraction of more spatial information on vacancy defects by means of what may be called ''Fourier transform Doppler broadening of annihilation radiation spectroscopy'' (orig.)

Defects in electron irradiated vitreous SiO2 probed by positron annihiliation

International Nuclear Information System (INIS)

Uedono, Akira; Tanigawa, Shoichiro; Kawano, Takao; Itoh, Hisayoshi

1994-01-01

Defects in 3 MeV electron irradiated vitreous SiO 2 (v-SiO 2 ) were probed by the positron annihilation technique. For unirradiated v-SiO 2 specimens, almost all positrons were found to annihilate from positronium (Ps) states. This high formation probability of Ps was attributed to the trapping of positrons by open-space defects. The formation probability of Ps was decreased by the electron irradiation. The observed inhibition of the Ps formation was attributed to the trapping of positrons by point defects introduced and/or activated by the irradiation. From measurements of the lifetime distribution of Ps, it was found that, by the electron irradiation, the mean size of open-space defects was decreased and the size distribution of such defects was broadened. (Author)

Defect identification in semiconductors with positron annihilation: experiment and theory

Science.gov (United States)

Tuomisto, Filip

2015-03-01

Positron annihilation spectroscopy is a very powerful technique for the detection, identification and quantification of vacancy-type defects in semiconductors. In the past decades, it has been used to reveal the relationship between opto-electronic properties and specific defects in a wide variety of materials - examples include parasitic yellow luminescence in GaN, dominant acceptor defects in ZnO and broad-band absorption causing brown coloration in natural diamond. In typical binary compound semiconductors, the selective sensitivity of the technique is rather strongly limited to cation vacancies that possess significant open volume and suitable charge (negative of neutral). On the other hand, oxygen vacancies in oxide semiconductors are a widely debated topic. The properties attributed to oxygen vacancies include the inherent n-type conduction, poor p-type dopability, coloration (absorption), deep level luminescence and non-radiative recombination, while the only direct experimental evidence of their existence has been obtained on the crystal surface. We will present recent advances in combining state-of-the-art positron annihilation experiments and ab initio computational approaches. The latter can be used to model both the positron lifetime and the electron-positron momentum distribution - quantities that can be directly compared with experimental results. We have applied these methods to study vacancy-type defects in III-nitride semiconductors (GaN, AlN, InN) and oxides such as ZnO, SnO2, In2O3andGa2O3. We will show that cation-vacancy-related defects are important compensating centers in all these materials when they are n-type. In addition, we will show that anion (N, O) vacancies can be detected when they appear as complexes with cation vacancies.

Confirmation of the Dominant Defect Mechanism in Amorphous In-Zn-O Through the Application of In Situ Brouwer Analysis

Energy Technology Data Exchange (ETDEWEB)

Moffitt, Stephanie L. [Materials Science and Engineering Department, Northwestern University, Evanston Illinois 60208; Adler, Alexander U. [Materials Science and Engineering Department, Northwestern University, Evanston Illinois 60208; Gennett, Thomas [National Renewable Energy Laboratory, Golden Colorado 80401; Ginley, David S. [National Renewable Energy Laboratory, Golden Colorado 80401; Perkins, John D. [National Renewable Energy Laboratory, Golden Colorado 80401; Mason, Thomas O. [Materials Science and Engineering Department, Northwestern University, Evanston Illinois 60208; Zhou, X. -D.

2015-04-08

The dominant point defect mechanism of amorphous (a-) indium zinc oxide (IZO) was probed through in situ electrical characterization of sputtered a-IZO thin films in response to changes in oxygen partial pressure (pO2) at 300 degrees C. The results yielded a power law dependence of conductivity (s) versus pOinline image of ~-1/6. This experimental method, known as Brouwer analysis, confirms doubly-charged oxygen vacancies as the dominant defect species in a-IZO. The success of this study suggests that Brouwer analysis is a viable method for studying the defect mechanisms of amorphous oxides.

Surface Charge-Transfer Doping of Graphene Nanoflakes Containing Double-Vacancy (5-8-5) and Stone-Wales (55-77) Defects through Molecular Adsorption.

Science.gov (United States)

Shakourian-Fard, Mehdi; Jamshidi, Zahra; Kamath, Ganesh

2016-10-18

The adsorption of six electron donor-acceptor (D/A) organic molecules on various sizes of graphene nanoflakes (GNFs) containing two common defects, double-vacancy (5-8-5) and Stone-Wales (55-77), are investigated by means of ab initio DFT [M06-2X(-D3)/cc-pVDZ]. Different D/A molecules adsorb on a defect graphene (DG) surface with binding energies (ΔE b ) of about -12 to -28 kcal mol -1 . The ΔE b values for adsorption of molecules on the Stone-Wales GNF surface are higher than those on the double vacancy GNF surface. Moreover, binding energies increase by about 10 % with an increase in surface size. The nature of cooperative weak interactions is analyzed based on quantum theory of atoms in molecules, noncovalent interactions plot, and natural bond order analyses, and the dominant interaction is compared for different molecules. Electron density population analysis is used to explain the n- and p-type character of defect graphene nanoflakes (DGNFs) and also the change in electronic properties and reactivity parameters of DGNFs upon adsorption of different molecules and with increasing DGNF size. Results indicate that the HOMO-LUMO energy gap (E g ) of DGNFs decreases upon adsorption of molecules. However, by increasing the size of DGNFs, the E g and chemical hardness of all complexes decrease and the electrophilicity index increases. Furthermore, the values of the chemical potential of acceptor-DGNF complexes decrease with increasing size, whereas those of donor-DGNF complexes increase. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture.

Science.gov (United States)

Xu, Lanqing; Wei, Ning; Zheng, Yongping

2013-12-20

Defects are generally believed to deteriorate the superlative performance of graphene-based devices but may also be useful when carefully engineered to tailor the local properties and achieve new functionalities. Central to most defect-associated applications is the defect coverage and arrangement. In this work, we investigate, by molecular dynamics simulations, the mechanical properties and fracture dynamics of graphene sheets with randomly distributed vacancies or Stone-Wales defects under tensile deformations over a wide defect coverage range. With defects presented, an sp-sp(2) bonding network and an sp-sp(2)-sp(3) bonding network are observed in vacancy-defected and Stone-Wales-defected graphene, respectively. The ultimate strength degrades gradually with increasing defect coverage and saturates in the high-ratio regime, whereas the fracture strain presents an unusual descending-saturating-improving trend. In the dense vacancy defect situation, the fracture becomes more plastic and super-ductility is observed. Further fracture dynamics analysis reveals that the crack trapping by sp-sp(2) and sp-sp(2)-sp(3) rings and the crack-tip blunting account for the ductile fracture, whereas geometric rearrangement on the entire sheet for vacancy defects and geometric rearrangement on the specific defect sites for Stone-Wales defects account for their distinctive rules of the evolution of the fracture strain.

Vacancy behavior in a compressed fcc Lennard-Jones crystal

International Nuclear Information System (INIS)

Beeler, J.R. Jr.

1981-12-01

This computer experiment study concerns the determination of the stable vacancy configuration in a compressed fcc Lennard-Jones crystal and the migration of this defect in a compressed crystal. Isotropic and uniaxial compression stress conditions were studied. The isotropic and uniaxial compression magnitudes employed were 0.94 less than or equal to eta less than or equal to 1.5, and 1.0 less than or equal to eta less than or equal to 1.5, respectively. The site-centered vacancy (SCV) was the stable vacancy configuration whenever cubic symmetry was present. This includes all of the isotropic compression cases and the particular uniaxial compression case (eta = √2) that give a bcc structure. In addition, the SCV was the stable configuration for uniaxial compression eta 1.20, the SV-OP is an extended defect and, therefore, a saddle point for SV-OP migration could not be determined. The mechanism for the transformation from the SCV to the SV-OP as the stable form at eta = 1.29 appears to be an alternating sign [101] and/or [011] shear process

Characterization of point defects in monolayer arsenene

Science.gov (United States)

Liang, Xiongyi; Ng, Siu-Pang; Ding, Ning; Wu, Chi-Man Lawrence

2018-06-01

Topological defects that are inevitably found in 2D materials can dramatically affect their properties. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) method, the structural, thermodynamic, electronic and magnetic properties of six types of typical point defects in arsenene, i.e. the Stone-Wales defect, single and double vacancies and adatoms, were systemically studied. It was found that these defects were all more easily generated in arsenene with lower formation energies than those with graphene and silicene. Stone-Wales defects can be transformed from pristine arsenene by overcoming a barrier of 2.19 eV and single vacancy defects tend to coalesce into double vacancy defects by diffusion. However, a type of adatom defect does not exhibit kinetic stability at room temperature. In addition, SV defects and another type of adatom defect can remarkably affect the electronic and magnetic properties of arsenene, e.g. they can introduce localized states near the Fermi level, as well as a strongly local magnetic moment due to dangling bond and unpaired electron. Furthermore, the simulated scanning tunneling microscopy (STM) and Raman spectroscopy were computed and the types of point defects can be fully characterized by correlating the STM images and Raman spectra to the defective atomistic structures. The results provide significant insights to the effect of defects in arsenene for potential applications, as well as identifications of two helpful tools (STM and Raman spectroscopy) to distinguish the type of defects in arsenene for future experiments.

Defect accumulation under cascade damage conditions

DEFF Research Database (Denmark)

Trinkaus, H.; Singh, B.N.; Woo, C.H.

1994-01-01

in terms of this reaction kinetics taking into account cluster production, dissociation, migration and annihilation at extended sinks. Microstructural features which are characteristic of cascade damage and cannot be explained in terms of the conventional single defect reaction kinetics are emphasized......There is now ample evidence from both experimental and computer simulation studies that in displacement cascades not only intense recombination takes place but also efficient clustering of both self-interstitial atoms (SIAs) and vacancies. The size distributions of the two types of defects produced...... reactions kinetics associated with the specific features of cascade damage is described, with emphasis on asymmetries between SIA and vacancy type defects concerning their production, stability, mobility and interactions with other defects. Defect accumulation under cascade damage conditions is discussed...

Generation of Nitrogen-Vacancy Centers in Diamond with Ion Implantation

International Nuclear Information System (INIS)

Cui Jin-Ming; Chen Xiang-Dong; Gong Zhao-Jun; Sun Fang-Wen; Han Zheng-Fu; Guo Guang-Can; Fan Le-Le; Zou Chong-Wen

2012-01-01

Nitrogen-vacancy defect color centers are created in a high purity single crystal diamond by nitrogen-ion implantation. Both optical spectrum and optically detected magnetic resonance are measured for these artificial quantum emitters. Moreover, with a suitable mask, a lattice composed of nitrogen-vacancy centers is fabricated. Rabi oscillation driven by micro-waves is carried out to show the quality of the ion implantation and potential in quantum manipulation. Along with compatible standard lithography, such an implantation technique shows high potential in future to make structures with nitrogen-vacancy centers for diamond photonics and integrated photonic quantum chip

Defect dynamics in Li substituted nanocrystalline ZnO: A spectroscopic analysis

Energy Technology Data Exchange (ETDEWEB)

Ghosh, S., E-mail: sghoshphysics@gmail.com [Department of Material Science, Indian Association for the Cultivation of Science, 2A and 2B Raja S.C. Mullick Road, Jadavpur, Kolkata 700032 (India); Nambissan, P.M.G.; Thapa, S. [Applied Nuclear Physics Division, Saha Institute of Nuclear Physics, Sector 1, Block AF, Bidhannagar, Kolkata 700064 (India); Mandal, K. [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098 (India)

2014-12-01

Very recently, vacancy-type defects have been found to play a major role in stabilizing d{sup 0} ferromagnetism in various low dimensional ZnO systems. In this context, the evolution of vacancy-type defects within the ZnO nanocrystals due to the doping of ZnO by alkali metal lithium (Li) is investigated using X-ray photoelectron (XPS), photoluminescence (PL) and positron annihilation spectroscopy (PAS). Li-doping is found to have significant effects in modifying the vacancy-type defects, especially the Zn vacancy (V{sub Zn}) defects within the ZnO lattice. XPS measurement indicated that initially the Li{sup 1+} ions substitute at Zn{sup 2+} sites, but when Li concentration exceeds 7 at%, excess Li starts to move through the interstitial sites. The increase in positron lifetime components and the lineshape S-parameter obtained from coincident Doppler broadening spectra with Li-doping indicated an enhancement of V{sub Zn} defect concentration within the doped ZnO lattice. The vacancy type defects, initially of the predominant configuration V{sub Zn+O+Zn} got reduced to neutral ZnO divacancies due to the partial recombination by the doped Li{sup 1+} ions but, when the doping concentration exceeded 7 at% and Li{sup 1+} ions started migrating to the interstitials, positron diffusion is partly impeded and this results in reduced probability of annihilation. PL spectra have shown intense green and yellow-orange emission due to the stabilization of a large number of V{sub Zn} defects and Li substitutional (Li{sub Zn}) defects respectively. Hence Li can be a very useful dopant in stabilizing and modifying significant amount of Zn vacancy-defects which can play a useful role in determining the material behavior.

Controlling vacancies in chalcogenides as energy harvesting materials

NARCIS (Netherlands)

Li, Guowei

2016-01-01

Recent years witnessed fruitful results on tailoring properties and application performance, especially in the field of clean energy storage and harvesting materials. Defects, especially elemental vacancies, exist universally and are inevitable in materials. Due to the difficulties to precisely map

Vacancy-impurity centers in diamond: prospects for synthesis and applications

Science.gov (United States)

Ekimov, E. A.; Kondrin, M. V.

2017-06-01

The bright luminescence of impurity-vacancy complexes, combined with high chemical and radiation resistance, makes diamond an attractive platform for the production of single-photon emitters and luminescent biomarkers for applications in nanoelectronics and medicine. Two representatives of this kind of defects in diamond, silicon-vacancy (SiV) and germanium-vacancy (GeV) centers, are discussed in this review; their similarities and differences are demonstrated in terms of the more thoroughly studied nitrogen-vacancy (NV) complexes. The recent discovery of GeV luminescent centers opens a unique opportunity for the controlled synthesis of single-photon emitters in nanodiamonds. We demonstrate prospects for the high-pressure high-temperature (HPHT) technique to create single-photon emitters, not only as an auxiliary to chemical vapor deposition (CVD) and ion-implantation methods but also as a primary synthesis tool for producing color centers in nanodiamonds. Besides practical applications, comparative studies of these two complexes, which belong to the same structural class of defects, have a fundamental importance for deeper understanding of shelving levels, the electronic structure, and optical properties of these centers. In conclusion, we discuss several open problems regarding the structure, charge state, and practical application of these centers, which still require a solution.

Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics.

Science.gov (United States)

Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

2017-08-10

The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

Directory of Open Access Journals (Sweden)

Jianqiao Liu

2017-08-01

Full Text Available The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture

International Nuclear Information System (INIS)

Xu, Lanqing; Wei, Ning; Zheng, Yongping

2013-01-01

Defects are generally believed to deteriorate the superlative performance of graphene-based devices but may also be useful when carefully engineered to tailor the local properties and achieve new functionalities. Central to most defect-associated applications is the defect coverage and arrangement. In this work, we investigate, by molecular dynamics simulations, the mechanical properties and fracture dynamics of graphene sheets with randomly distributed vacancies or Stone–Wales defects under tensile deformations over a wide defect coverage range. With defects presented, an sp–sp 2 bonding network and an sp–sp 2 –sp 3 bonding network are observed in vacancy-defected and Stone–Wales-defected graphene, respectively. The ultimate strength degrades gradually with increasing defect coverage and saturates in the high-ratio regime, whereas the fracture strain presents an unusual descending–saturating–improving trend. In the dense vacancy defect situation, the fracture becomes more plastic and super-ductility is observed. Further fracture dynamics analysis reveals that the crack trapping by sp–sp 2 and sp–sp 2 –sp 3 rings and the crack-tip blunting account for the ductile fracture, whereas geometric rearrangement on the entire sheet for vacancy defects and geometric rearrangement on the specific defect sites for Stone–Wales defects account for their distinctive rules of the evolution of the fracture strain. (paper)

Defect-engineered graphene chemical sensors with ultrahigh sensitivity.

Science.gov (United States)

Lee, Geonyeop; Yang, Gwangseok; Cho, Ara; Han, Jeong Woo; Kim, Jihyun

2016-05-25

We report defect-engineered graphene chemical sensors with ultrahigh sensitivity (e.g., 33% improvement in NO2 sensing and 614% improvement in NH3 sensing). A conventional reactive ion etching system was used to introduce the defects in a controlled manner. The sensitivity of graphene-based chemical sensors increased with increasing defect density until the vacancy-dominant region was reached. In addition, the mechanism of gas sensing was systematically investigated via experiments and density functional theory calculations, which indicated that the vacancy defect is a major contributing factor to the enhanced sensitivity. This study revealed that defect engineering in graphene has significant potential for fabricating ultra-sensitive graphene chemical sensors.

Clustering and segregation of small vacancy clusters near tungsten (0 0 1) surface

Science.gov (United States)

Duan, Guohua; Li, Xiangyan; Xu, Yichun; Zhang, Yange; Jiang, Yan; Hao, Congyu; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Wang, Zhiguang

2018-01-01

Nanoporous metals have been shown to exhibit radiation-tolerance due to the trapping of the defects by the surface. However, the behavior of vacancy clusters near the surface is not clear which involves the competition between the self-trapping and segregation of small vacancy clusters (Vn) nearby the surface. In this study, we investigated the energetic and kinetic properties of small vacancy clusters near tungsten (0 0 1) surface by combining molecular statics (MS) calculations and object Kinetic Monte Carlo (OKMC) simulations. Results show that vacancies could be clustered with the reduced formation energy and migration energy of the single vacancy around a cluster as the respective energetic and kinetic driving forces. The small cluster has a migration energy barrier comparable to that for the single vacancy; the migration energy barriers for V1-5 and V7 are 1.80, 1.94, 2.17, 2.78, 3.12 and 3.11 eV, respectively. Clusters and become unstable near surface (0 0 1) and tend to dissociate into the surface. At the operation temperature of 1000 K, the single vacancy, V2, 2 V 3 V3 and V4 were observed to segregate to the surface within a time of one hour. Meanwhile, larger clusters survived near the surface, which could serve as nucleating center for voids near the surface. Our results suggest that under a low radiation dose, surface (0 0 1) could act as a sink for small vacancy clusters, alleviating defect accumulation in the material under a low radiation dose. We also obtained several empirical expressions for the vacancy cluster formation energy, binding energy, and trapping radius as a function of the number of vacancies in the cluster.

Estimates of point defect production in α-quartz using molecular dynamics simulations

Science.gov (United States)

Cowen, Benjamin J.; El-Genk, Mohamed S.

2017-07-01

Molecular dynamics (MD) simulations are performed to investigate the production of point defects in α-quartz by oxygen and silicon primary knock-on atoms (PKAs) of 0.25-2 keV. The Wigner-Seitz (WS) defect analysis is used to identify the produced vacancies, interstitials, and antisites, and the coordination defect analysis is used to identify the under and over-coordinated oxygen and silicon atoms. The defects at the end of the ballistic phase and the residual defects, after annealing, increase with increased PKA energy, and are statistically the same for the oxygen and silicon PKAs. The WS defect analysis results show that the numbers of the oxygen vacancies and interstitials (VO, Oi) at the end of the ballistic phase is the highest, followed closely by those of the silicon vacancies and interstitials (VSi, Sii). The number of the residual oxygen and silicon vacancies and interstitials are statistically the same. In addition, the under-coordinated OI and SiIII, which are the primary defects during the ballistic phase, have high annealing efficiencies (>89%). The over-coordinated defects of OIII and SiV, which are not nearly as abundant in the ballistic phase, have much lower annealing efficiencies (PKA energy.

Microstructure evolution characteristics induced by oxygen vacancy generation in anatase TiO2 based resistive switching devices

Science.gov (United States)

Liu, Chen; Gao, Bin; Huang, Peng; Kang, Jinfeng

2017-03-01

In this work, first principle calculations are employed to study the microstructure characteristics of the anatase TiO2 resistive switching material associated with the generation of oxygen vacancy (V o) based nanofilaments during the switching process. The calculations indicate that both the magnéli phase Ti4O7 and V o-defect phase of anatase TiO2 may be formed with the generation of oxygen vacancies during the forming and SET processes. Based on the calculations, a new physical insight is proposed to clarify the microstructure evolution characteristics of the anatase TiO2 resistive switching material and the correlation with resistive switching behaviors. During the forming or SET process, the anatase TiO2 is first excited to a transition state with the generation of oxygen vacancies, then fully relaxes to a stable V o-defect state. This V o-defect state may either recover to the original state with the recombination of the oxygen vacancies, which causes the reversible resistive switching behavior, or further transform to a much more stable state—the magnéli phase Ti4O7, through a phase transition process with the generation of many more oxygen vacancies. The phase transition from V o- defective anatase phase to magnéli phase Ti4O7 causes the failure of the resistive switching due to the significantly reduced possibility of the reversible phase transition from the magnéli phase to the anatase phase, compared with the possibility of the recombination from the V o-defective anatase.

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)

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

Science.gov (United States)

Lutz, Jesse J.; Duan, Xiaofeng F.; Burggraf, Larry W.

2018-03-01

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered.

Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics study.

Science.gov (United States)

Mehralian, Fahimeh; Tadi Beni, Yaghoub; Kiani, Yaser

2017-05-01

Current study is concentrated on the extraordinary properties of defective carbon nanotubes (CNTs). The role of vacancy defects in thermal buckling response of precompressed CNTs is explored via molecular dynamics (MD) simulations. Defective CNTs are initially compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. Comprehensive study is implemented on both armchair and zigzag CNTs with different vacancy defects including monovacancy, symmetric bivacancy and asymmetric bivacancy. The results reveal that defects have a pronounced impact on the buckling behavior of CNTs; interestingly, defective CNTs under compressive pre-load show higher resistance to thermal buckling than pristine ones. In the following, the buckling response of defective CNTs is shown to be dependent on the vacancy defects, location of defects and chirality. Copyright © 2017 Elsevier Inc. All rights reserved.

Tracking Oxygen Vacancies in Thin Film SOFC Cathodes

Science.gov (United States)

Leonard, Donovan; Kumar, Amit; Jesse, Stephen; Kalinin, Sergei; Shao-Horn, Yang; Crumlin, Ethan; Mutoro, Eva; Biegalski, Michael; Christen, Hans; Pennycook, Stephen; Borisevich, Albina

2011-03-01

Oxygen vacancies have been proposed to control the rate of the oxygen reduction reaction and ionic transport in complex oxides used as solid oxide fuel cell (SOFC) cathodes [1,2]. In this study oxygen vacancies were tracked, both dynamically and statically, with the combined use of scanned probe microscopy (SPM) and scanning transmission electron microscopy (STEM). Epitaxial films of La 0.8 Sr 0.2 Co O3 (L SC113) and L SC113 / LaSrCo O4 (L SC214) on a GDC/YSZ substrate were studied, where the latter showed increased electrocatalytic activity at moderate temperature. At atomic resolution, high angle annular dark field STEM micrographs revealed vacancy ordering in L SC113 as evidenced by lattice parameter modulation and EELS studies. The evolution of oxygen vacancy concentration and ordering with applied bias and the effects of bias cycling on the SOFC cathode performance will be discussed. Research is sponsored by the of Materials Sciences and Engineering Division, U.S. DOE.

Constitutional and thermal point defects in B2 NiAl

DEFF Research Database (Denmark)

Korzhavyi, P. A.; Ruban, Andrei; Lozovoi, A. Y.

2000-01-01

The formation energies of point defects and the interaction energies of various defect pairs in NiAl are calculated from first principles within an order N, locally self-consistent Green's-function method in conjunction with multipole electrostatic corrections to the atomic sphere approximation...... distance on their sublattice. The dominant thermal defects in Ni-rich and stoichiometric NiAl are calculated to be triple defects. In Al-rich alloys another type of thermal defect dominates, where two Ni vacancies are replaced by one antisite Al atom. As a result, the vacancy concentration decreases...

Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

International Nuclear Information System (INIS)

Mao, Wei; Chikada, Takumi; Suzuki, Akihiro; Terai, Takayuki; Matsuzaki, Hiroyuki

2015-01-01

Highlights: • H adsorption on cubic Er 2 O 3 surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er 2 O 3 surface. • The dominated mechanisms of H diffusion in bulk Er 2 O 3 are elucidated. • H diffusion near or at vacancies in Er 2 O 3 is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er 2 O 3 surface, surface-to-subsurface penetration of H into Er 2 O 3 , bulk diffusion of H in Er 2 O 3 , and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10 14 H/cm 2 ), a penetration energy of at least 1.60 eV is required for cubic Er 2 O 3 surfaces. Further, the H diffusion barrier between the planes defined by Er 2 O 3 units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect

Superabundant vacancies in fcc metals: A combination of ab-initio, thermodynamic and kinetics approaches

Energy Technology Data Exchange (ETDEWEB)

Nazarov, Roman; Hickel, Tilmann; Neugebauer, Joerg [Max-Planck-Institut fuer Eisenforschung, Duesseldorf (Germany)

2011-07-01

A dramatic increase of the vacancy concentration in a H-rich atmosphere, the so called superabundant vacancy formation, has been experimentally observed in several metals and alloys. In order to study this phenomenon we systematically applied density functional theory to a large set of fcc metals. We found that a large amount of H can be trapped by a monovacancy with, e.g., up to 15 H atoms in an Al vacancy, up to 12 H atoms in the case of Pd and more than 17 H atoms for Pb. Based on the defect formation energies from DFT calculations, we have constructed a thermodynamic model that determines the equilibrium concentration of point defects as a function of temperature and H chemical potential. By applying this approach we revealed that the vacancy concentration can indeed strongly increase if H is added. To understand the phenomenon of accelerated self-diffusion in a H-rich atmosphere we coupled the information on the number of vacancies from the thermodynamic treatment with self-diffusion barriers obtained from DFT calculations. Using this approach we found that the self-diffusion coefficient is reduced not only due to the increased vacancy concentration, but also as a result of a H-induced lubricant effect.

Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

Science.gov (United States)

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

2017-10-01

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

Probing Local Ionic Dynamics in Functional Oxides: From Nanometer to Atomic Scale

Science.gov (United States)

Kalinin, Sergei

2014-03-01

Vacancy-mediated electrochemical reactions in oxides underpin multiple applications ranging from electroresistive memories, to chemical sensors to energy conversion systems such as fuel cells. Understanding the functionality in these systems requires probing reversible (oxygen reduction/evolution reaction) and irreversible (cathode degradation and activation, formation of conductive filaments) electrochemical processes. In this talk, I summarize recent advances in probing and controlling these transformations locally on nanometer level using scanning probe microscopy. The localized tip concentrates the electric field in the nanometer scale volume of material, inducing local transition. Measured simultaneously electromechanical response (piezoresponse) or current (conductive AFM) provides the information on the bias-induced changes in material. Here, I illustrate how these methods can be extended to study local electrochemical transformations, including vacancy dynamics in oxides such as titanates, LaxSr1-xCoO3, BiFeO3, and YxZr1-xO2. The formation of electromechanical hysteresis loops and their bias-, temperature- and environment dependences provide insight into local electrochemical mechanisms. In materials such as lanthanum-strontium cobaltite, mapping both reversible vacancy motion and vacancy ordering and static deformation is possible, and can be corroborated by post mortem STEM/EELS studies. In ceria, a broad gamut of electrochemical behaviors is observed as a function of temperature and humidity. The possible strategies for elucidation ionic motion at the electroactive interfaces in oxides using high-resolution electron microscopy and combined ex-situ and in-situ STEM-SPM studies are discussed. In the second part of the talk, probing electrochemical phenomena on in-situ grown surfaces with atomic resolution is illustrated. I present an approach based on the multivariate statistical analysis of the coordination spheres of individual atoms to reveal

Interaction of nitrogen with vacancy defects in N+-implanted ZnO studied using a slow positron beam

International Nuclear Information System (INIS)

Chen, Z.Q.; Maekawa, M.; Kawasuso, A.; Suzuki, R.; Ohdaira, T.

2005-01-01

ZnO crystals were implanted with N + , O + , and Al + , and co-implanted with O + /N + and Al + /N + ions. Positron annihilation measurements indicate introduction of vacancy clusters upon implantation. In the N + -implanted and Al + /N + co-implanted samples, these vacancy clusters are only partially annealed at 800 deg. C, as compared with their entire recovery in the O + - and Al + -implanted samples at 800-900 deg. C, suggesting a strong interaction between nitrogen and vacancy clusters. However, in the O + /N + co-implanted sample, most vacancy clusters disappear at 800 deg. C. Probably oxygen scavenges nitrogen to enhance the annealing of the vacancy clusters. Upon further annealing at 1000-1100 deg. C, nitrogen also forms stable complexes with thermally generated vacancies. These nitrogen-related vacancy complexes need high-temperature annealing at 1200-1250 deg. C to be fully removed

Defects in hyperpure Fe-based alloys created by 3 MeV e{sup -}-irradiation

Energy Technology Data Exchange (ETDEWEB)

Li, X H; Moser, P [CEA Centre d` Etudes de Grenoble, 38 (France). Dept. de Recherche Fondamentale sur la Matiere Condensee; Akamatsu, M; Van Duysen, C [Electricite de France (EDF), 77 - Ecuelles (France)

1994-12-31

Information about vacancy defects created in RPV (Reactor Pressure Vessels) steels after neutron irradiations are obtained via a simulation: the RPV steels are simulated by a series of high purity Fe-based alloys; the neutron irradiation is simulated by a 3 MeV electron irradiation; vacancy defects characteristics are obtained by positron lifetime techniques. Irradiations are made at 150 or 288 deg C, with a dose of 4*10{sup 19} e-/cm{sup 2}, and followed by isochronal annealing in the range 20-500 deg C. The observed vacancy defects are single trapped vacancies and small vacancy clusters, the size of which being lower than 10 empty atomic volumes (vacancy clusters containing more than 50 empty atomic volumes were never found). A large recovery step is observed between 200 and 400 deg C, after 150 deg C irradiation and attributed to vacancy-impurity detrapping, and also, vacancy cluster evaporation. The influence of C, Cu and Mo are presented. These results are in agreement with a model supposing, in pure Fe, single vacancy migration at -50 deg C and vacancy-impurity detrapping at 200 deg C. (authors). 4 figs., 15 refs.

Pulsed eddy current differential probe to detect the defects in a stainless steel pipe

Science.gov (United States)

Angani, C. S.; Park, D. G.; Kim, C. G.; Leela, P.; Kishore, M.; Cheong, Y. M.

2011-04-01

Pulsed eddy current (PEC) is an electromagnetic nondestructive technique widely used to detect and quantify the flaws in conducting materials. In the present study a differential Hall-sensor probe which is used in the PEC system has been fabricated for the detection of defects in stainless steel pipelines. The differential probe has an exciting coil with two Hall-sensors. A stainless steel test sample with electrical discharge machining (EDM) notches under different depths of 1-5 mm was made and the sample was laminated by plastic insulation having uniform thickness to simulate the pipelines in nuclear power plants (NPPs). The driving coil in the probe is excited by a rectangular current pulse and the resultant response, which is the difference of the two Hall-sensors, has been detected as the PEC probe signal. The discriminating time domain features of the detected pulse such as peak value and time to zero are used to interpret the experimental results with the defects in the test sample. A feature extraction technique such as spectral power density has been devised to infer the PEC response.

High precision measurement of the hyperfine fields of substitutional and defect associated Cd in single crystalline hcp cobalt

CERN Document Server

Correia, J G; Melo, A A; Soares, J C

1996-01-01

The hyperfine fields of Cd in single crystalline hcp Co were measured after simultaneous implantation of 111mCd and 111In. High statistics measurements could be done separately for each parent isotope combining the e--g and g-g PAC techniques. The hyperfine coupling constants wL(CdCo)=422.8(1) Mrad/s and w0(CdCo)=6.14(11) Mrad/s are determined for Cd probes in undisturbed substitutional sites. Several defect associated sites in the hcp Co lattice are clearly seen in the data. Most of the radiation damage created by the ion implantation anneals out at temperatures below 503 K, with only one dominating component surviving at this temperature. This defect is assigned as a probe atom in an interstitial site, surrounded by a vacancy tetrahedron. The corresponding magnetic field and electric field gradient are collinear with the c-axis of the Co lattice, and the respective coupling constants are wL(defect)= 216.7(2) Mrad/s and w0(defect)= 45.3(6) Mrad/s.

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene

Directory of Open Access Journals (Sweden)

Wei Wan

2015-09-01

Full Text Available We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone–Wales defect in the graphene. Among the three types of defects, the systems with a double vacancy could provide the lowest barriers of 1.49 and 6.08 eV for Li and Na, respectively. Furthermore, for all kinds of B-doped graphene with the vacancy, the systems with a double vacancy could also provide the lowest adsorption energies and diffusion barriers. Therefore, undoped and B-doped graphene with a double vacancy turn out to be the most promising candidates that can replace pristine graphene for anode materials in ion batteries.

Peculiarities of radiation defect formation and annealing in n-Si due to their interaction with each other and defect clusters

International Nuclear Information System (INIS)

Lugakov, P.F.; Lukyanitsa, V.V.

1984-01-01

Rearrangement processes proceeding during annealing (T/sub a/ = 50 to 500 0 C) of radiation defects in 60 Co γ-irradiated (T/sub irr/ 0 C) n-Si crystals (rho = 100 to 600 Ωcm) grown by the vacuum float-zone technique are studied. The temperature dependences of the Hall coefficient are measured. The results obtained are interpreted taking into account the interaction during annealing of vacancy-type defects (E-centres, divacancies) with each other and interstitial radiation defects (C/sub i/-C/sub s/ complexes, interstitial carbon C/sub i/). Phosphorus-two vacancies complexes, stable to T/sub a/ >= 500 0 C, are shown to be formed as a result of rearrangements and interaction of E-centres between themselves. The character of interaction of vacancy defects with interstitial ones is found to change significantly in the presence of defect clusters in the bulk of the crystal which are formed under heat treatment (T = 800 0 C, two hours) of the samples preliminary irradiated with fast neutrons (flux PHI/sub n/ = 1x10 14 to 1x10 16 cm -2 ). The peculiarities of radiation defects annealing observed in this case are explained taking into account the influence of defect clusters on the migration processes of mobile defects. Nature of radiation defects being formed at various stages of annealing is discussed. (author)

Nanocarbon: Defect Architectures and Properties

Science.gov (United States)

Vuong, Amanda

The allotropes of carbon make its solid phases amongst the most diverse of any element. It can occur naturally as graphite and diamond, which have very different properties that make them suitable for a wide range of technological and commercial purposes. Recent developments in synthetic carbon include Highly Oriented Pyrolytic Graphite (HOPG) and nano-carbons, such as fullerenes, nanotubes and graphene. The main industrial application of bulk graphite is as an electrode material in steel production, but in purified nuclear graphite form, it is also used as a moderator in Advanced Gas-cooled Reactors across the United Kingdom. Both graphene and graphite are damaged over time when subjected to bombardment by electrons, neutrons or ions, and these have a wide range of effects on their physical and electrical properties, depending on the radiation flux and temperature. This research focuses on intrinsic defects in graphene and dimensional change in nuclear graphite. The method used here is computational chemistry, which complements physical experiments. Techniques used comprise of density functional theory (DFT) and molecular dynamics (MD), which are discussed in chapter 2 and chapter 3, respectively. The succeeding chapters describe the results of simulations performed to model defects in graphene and graphite. Chapter 4 presents the results of ab initio DFT calculations performed to investigate vacancy complexes that are formed in AA stacked bilayer graphene. In AB stacking, carbon atoms surrounding the lattice vacancies can form interlayer structures with sp2 bonding that are lower in energy compared to in-plane reconstructions. From the investigation of AA stacking, sp2 interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp2 bonded wormhole between the layers. Also, a new class of mezzanine structure characterised by sp3 interlayer bonding, resembling a prismatic vacancy loop has also been identified. The mezzanine, which is a

Perturbation of the γ angular distribution due to vacancy-induced quadrupole interaction in metals

International Nuclear Information System (INIS)

Abromeit, C.

1976-01-01

This paper presents an investigation of the influence of diffusing vacancies on the results of PAC/PAD experiments. The fluctuating hyperfine interaction process, caused by thermal hopping of the vacancies, is described by a stochastic model, and the mean value of the density matrix time development operator of the probe nucleus. First, the nuclear perturbation factors, containing all information about the interaction of the nuclear spin system with the environment, are defined. The stochastic process of vacancy diffusion in a discrete lattice is presented, and approximation methods are given leading to a significant simplification and in some cases even make possible an evaluation at all. The problem of vacancy preparation at the initial stage of the PAC/PAD-experiment is studied. For the electric field gradients produced by the vacancies at the position of the probe nucleus, an empirical ansatz is given. For different lattice structures, numerical results for integral and differential measurements with and without an applied external magnetic field are presentd. These results are discussed in view of the approximations made and compared with the experiment. Also, the influence of the initial vacancy distribution on the calculated perturbation factors is investigated. The results show good agreement with experimental data. (orig./HPOE) [de

N+ ion-implantation-induced defects in ZnO studied with a slow positron beam

International Nuclear Information System (INIS)

Chen, Z Q; Sekiguchi, T; Yuan, X L; Maekawa, M; Kawasuso, A

2004-01-01

Undoped ZnO single crystals were implanted with multiple-energy N + ions ranging from 50 to 380 keV with doses from 10 12 to 10 14 cm -2 . Positron annihilation measurements show that vacancy defects are introduced in the implanted layers. The concentration of the vacancy defects increases with increasing ion dose. The annealing behaviour of the defects can be divided into four stages, which correspond to the formation and recovery of large vacancy clusters and the formation and disappearance of vacancy-impurity complexes, respectively. All the implantation-induced defects are removed by annealing at 1200 deg. C. Cathodoluminescence measurements show that the ion-implantation-induced defects act as nonradiative recombination centres to suppress the ultraviolet (UV) emission. After annealing, these defects disappear gradually and the UV emission reappears, which coincides with positron annihilation measurements. Hall measurements reveal that after N + implantation, the ZnO layer still shows n-type conductivity

Three-dimensional imaging of individual point defects using selective detection angles in annular dark field scanning transmission electron microscopy

Energy Technology Data Exchange (ETDEWEB)

Johnson, Jared M.; Im, Soohyun; Windl, Wolfgang; Hwang, Jinwoo, E-mail: hwang.458@osu.edu

2017-01-15

We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and diffraction simulations of β-Ga{sub 2}O{sub 3} and SrTiO{sub 3}, we show that selecting a small range of low scattering angles can make the contrast of the defect-containing atomic columns substantially more depth-dependent. The origin of the depth-dependence is the de-channeling of electrons due to the existence of a point defect in the atomic column, which creates extra “ripples” at low scattering angles. The highest contrast of the point defect can be achieved when the de-channeling signal is captured using the 20–40 mrad detection angle range. The effect of sample thickness, crystal orientation, local strain, probe convergence angle, and experimental uncertainty to the depth-dependent contrast of the point defect will also be discussed. The proposed technique therefore opens new possibilities for highly precise 3D structural characterization of individual point defects in functional materials. - Highlights: • A new electron microscopy technique that can visualize 3D position of point defect is proposed. • The technique relies on the electron de-channeling signals at low scattering angles. • The technique enables precise determination of the depth of vacancies and lighter impurity atoms.

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)

Influence of Dopants in ZnO Films on Defects

Science.gov (United States)

Peng, Cheng-Xiao; Weng, Hui-Min; Zhang, Yang; Ma, Xing-Ping; Ye, Bang-Jiao

2008-12-01

The influence of dopants in ZnO films on defects is investigated by slow positron annihilation technique. The results show S that parameters meet SAl > Sun > SAg for Al-doped ZnO films, undoped and Ag-doped ZnO films. Zinc vacancies are found in all ZnO films with different dopants. According to S parameter and the same defect type, it can be induced that the zinc vacancy concentration is the highest in the Al-doped ZnO film, and it is the least in the Ag-doped ZnO film. When Al atoms are doped in the ZnO films grown on silicon substrates, Zn vacancies increase as compared to the undoped and Ag-doped ZnO films. The dopant concentration could determine the position of Fermi level in materials, while defect formation energy of zinc vacancy strongly depends on the position of Fermi level, so its concentration varies with dopant element and dopant concentration.

Analysis of displacement damage and defect production under cascade damage conditions

DEFF Research Database (Denmark)

Zinkle, S.J.; Singh, B.N.

1993-01-01

and residual defect production must be treated separately. An evaluation of experimental and computer defect production studies indicates that the overall fraction of defects surviving correlated annihilation in an energetic displacement cascade in copper decreases from about 30% of the Norgett......-Robinson-Torrens (NRT) calculated displacements at 4 K to about 10% of the NRT displacements at 300 K. Due to differences in the thermal stability of vacancy versus interstitial clusters, the fractions of freely migrating defects available for inducing microstructural changes at elevated temperatures may be higher...... for vacancies than for interstitials. The available evidence suggests that the fraction of freely migrating vacancies at temperatures relevant for void swelling in copper is greater than or similar to 5% of the calculated NRT displacements....

Annealing and cluster formation of defects in a cascade

International Nuclear Information System (INIS)

Martynenko, Yu.V.

1975-01-01

The behaviour of radiative defects after a dynamic cascade of atomic collisions caused by irradiation by neutrons or accelerated heavy ions if theoretically investigated. In investig.ation, apart from processes of vacancy recombination, cluster formation and interstitial atoms the diffusive ''spreading'' of point defects from the initial region is taken into account. Since interstitial atoms are more mobile, all the processes are divided into two stages: at the first stage only interstitial atoms diffuse, and vacancies are stationary; at the second stage vacancies are mobile, and interstitial atoms are either ''spread'' over the whole volume, or are united into stable clusters. The number of defects and clusters is calculated depending on energy of cascade, atomic number of the material and temperature

Defects in electron irradiated vitreous SiO[sub 2] probed by positron annihiliation

Energy Technology Data Exchange (ETDEWEB)

Uedono, Akira; Tanigawa, Shoichiro (Tsukuba Univ., Ibaraki (Japan). Inst. of Materials Science); Kawano, Takao (Tsukuba Univ., Ibaraki (Japan). Radioisotope Centre); Itoh, Hisayoshi (Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment)

1994-10-10

Defects in 3 MeV electron irradiated vitreous SiO[sub 2] (v-SiO[sub 2]) were probed by the positron annihilation technique. For unirradiated v-SiO[sub 2] specimens, almost all positrons were found to annihilate from positronium (Ps) states. This high formation probability of Ps was attributed to the trapping of positrons by open-space defects. The formation probability of Ps was decreased by the electron irradiation. The observed inhibition of the Ps formation was attributed to the trapping of positrons by point defects introduced and/or activated by the irradiation. From measurements of the lifetime distribution of Ps, it was found that, by the electron irradiation, the mean size of open-space defects was decreased and the size distribution of such defects was broadened. (Author).

Study by nuclear techniques of the impurity-defect interaction in implanted metals

International Nuclear Information System (INIS)

Thome, Lionel.

1978-01-01

The properties of out equilibrium alloys formed by impurity implantation are strongly influenced by radiation damage created during implantation. This work presents a study, via hyperfine interaction and lattice location experiments, of the impurity-defect interaction in ion implanted metals. When the impurity and defect concentrations in the implanted layer are small, i.e. when impurities are uniformly recoil implanted in the whole crystal volume following a nuclear reaction (Aq In experiments), the impurity interacts with its own damage cascade. In this case, a vacancy is found to be trapped by a fraction of impurities during an athermal process. The value of this fraction does not seem to depend critically on impurity and host. When the impurity and defect concentrations are such that defect cascades interact, i.e. when impurities are implanted with an isotope separator (Fe Yb experiments), the observed impurity-vacancy (or vacancy cluster) interactions depend then strongly on the nature of impurity and host. An empirical relation, which indicates the importance of elastic effects, has been found between the proportion of impurities interacting with defects and the difference between impurity and host atom radii. At implantation temperature such that vacancies are mobile, the impurity-defect interaction depends essentially on vacancy migration. A model based on chemical kinetics has been developed to account for the variation with temperature of measured quantities [fr

Quantum corrections to conductivity in graphene with vacancies

Science.gov (United States)

Araujo, E. N. D.; Brant, J. C.; Archanjo, B. S.; Medeiros-Ribeiro, G.; Alves, E. S.

2018-06-01

In this work, different regions of a graphene device were exposed to a 30 keV helium ion beam creating a series of alternating strips of vacancy-type defects and pristine graphene. From magnetoconductance measurements as function of temperature, density of carriers and density of strips we show that the electron-electron interaction is important to explain the logarithmic quantum corrections to the Drude conductivity in graphene with vacancies. It is known that vacancies in graphene behave as local magnetic moments that interact with the conduction electrons and leads to a logarithmic correction to the conductance through the Kondo effect. However, our work shows that it is necessary to account for the non-homogeneity of the sample to avoid misinterpretations about the Kondo physics due the difficulties in separating the electron-electron interaction from the Kondo effect.

Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

KAUST Repository

Zhang, Zhenkui

2014-01-01

We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal is

Oxygen vacancy-induced ferromagnetism in un-doped ZnO thin films

Science.gov (United States)

Zhan, Peng; Wang, Weipeng; Liu, Can; Hu, Yang; Li, Zhengcao; Zhang, Zhengjun; Zhang, Peng; Wang, Baoyi; Cao, Xingzhong

2012-02-01

ZnO films became ferromagnetic when defects were introduced by thermal-annealing in flowing argon. This ferromagnetism, as shown by the photoluminescence measurement and positron annihilation analysis, was induced by the singly occupied oxygen vacancy with a saturated magnetization dependent positively on the amount of this vacancy. This study clarified the origin of the ferromagnetism of un-doped ZnO thin films and provides possibly an alternative way to prepare ferromagnetic ZnO films.

Low temperature dielectric relaxation and charged defects in ferroelectric thin films

Directory of Open Access Journals (Sweden)

A. Artemenko

2013-04-01

Full Text Available We report a dielectric relaxation in BaTiO3-based ferroelectric thin films of different composition and with several growth modes: sputtering (with and without magnetron and sol-gel. The relaxation was observed at cryogenic temperatures (T < 100 K for frequencies from 100 Hz up to 10 MHz. This relaxation activation energy is always lower than 200 meV and is very similar to the relaxation that we reported in the parent bulk perovskites. Based on our Electron Paramagnetic Resonance (EPR investigation, we ascribe this dielectric relaxation to the hopping of electrons among Ti3+-V(O charged defects. Being dependent on the growth process and on the amount of oxygen vacancies, this relaxation can be a useful probe of defects in actual integrated capacitors with no need for specific shaping.

Cation vacancies in ferroelectric PbTiO3 and Pb(Zr,Ti)O3 : A positron annihilation lifetime spectroscopy study

Science.gov (United States)

Keeble, D. J.; Singh, S.; Mackie, R. A.; Morozov, M.; McGuire, S.; Damjanovic, D.

2007-10-01

Positron annihilation lifetime spectroscopy measurements identify A - and B -site cation vacancies in ferroelectric perovskite oxides (ABO3) . Crystal PbTiO3 and ceramic lead zirconium titanate (PZT) were studied and gave consistent values for the lifetime resulting from positron localization at lead vacancies VPb . Positron trapping to B -site vacancies was inferred in PZT. Temperature dependent studies showed that the defect specific trapping rate was higher for VB compared to VPb , consistent with the larger negative charge. Doping PZT with Fe increased the fraction positron trapping to VB compared to VPb -type defects.

Probing the defects in nano-semiconductors using positrons

Energy Technology Data Exchange (ETDEWEB)

Nambissan, P M G, E-mail: pmg.nambissan@saha.ac.in [Nuclear and Atomic Physics Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India)

2011-01-10

Positron annihilation spectroscopy (PAS) is a very useful tool to study the defect properties of nanoscale materials. The ability of thermalized positrons to diffuse over to the surfaces of nanocrystallites prior to annihilation helps to explore the disordered atomic arrangement over there and is very useful in understanding the structure and properties of nanomaterials. As examples, the results of studies on FeS{sub 2} nanorods and ZnS nanoparticles are presented. In semiconductor nanoparticles, there are positron trapping sites within the grains also and these are characterised by using appropriate models on the measured positron lifetimes. We have observed vivid changes in the measured positron lifetimes and Doppler broadened gamma ray spectral lineshapes during structural transformations prompted by substitutional effects in Mn{sup 2+}-doped ZnS nanorods. Interestingly, the nanoparticles did not exhibit the transformation, implying the morphologies of the nanosystems playing a decisive role. Quantum confinement effect in CdS nanoparticles was another phenomenon that could be seen through positron annihilation experiments. Coincidence Doppler broadening measurements have been useful to identify the elemental environment around the vacancy clusters that trap positrons. Recent studies on nanocrystalline oxide and sulphide semiconductors are also discussed.

Probing the defects in nano-semiconductors using positrons

International Nuclear Information System (INIS)

Nambissan, P M G

2011-01-01

Positron annihilation spectroscopy (PAS) is a very useful tool to study the defect properties of nanoscale materials. The ability of thermalized positrons to diffuse over to the surfaces of nanocrystallites prior to annihilation helps to explore the disordered atomic arrangement over there and is very useful in understanding the structure and properties of nanomaterials. As examples, the results of studies on FeS 2 nanorods and ZnS nanoparticles are presented. In semiconductor nanoparticles, there are positron trapping sites within the grains also and these are characterised by using appropriate models on the measured positron lifetimes. We have observed vivid changes in the measured positron lifetimes and Doppler broadened gamma ray spectral lineshapes during structural transformations prompted by substitutional effects in Mn 2+ -doped ZnS nanorods. Interestingly, the nanoparticles did not exhibit the transformation, implying the morphologies of the nanosystems playing a decisive role. Quantum confinement effect in CdS nanoparticles was another phenomenon that could be seen through positron annihilation experiments. Coincidence Doppler broadening measurements have been useful to identify the elemental environment around the vacancy clusters that trap positrons. Recent studies on nanocrystalline oxide and sulphide semiconductors are also discussed.

Probing the defects in nano-semiconductors using positrons

Science.gov (United States)

Nambissan, P. M. G.

2011-01-01

Positron annihilation spectroscopy (PAS) is a very useful tool to study the defect properties of nanoscale materials. The ability of thermalized positrons to diffuse over to the surfaces of nanocrystallites prior to annihilation helps to explore the disordered atomic arrangement over there and is very useful in understanding the structure and properties of nanomaterials. As examples, the results of studies on FeS2 nanorods and ZnS nanoparticles are presented. In semiconductor nanoparticles, there are positron trapping sites within the grains also and these are characterised by using appropriate models on the measured positron lifetimes. We have observed vivid changes in the measured positron lifetimes and Doppler broadened gamma ray spectral lineshapes during structural transformations prompted by substitutional effects in Mn2+-doped ZnS nanorods. Interestingly, the nanoparticles did not exhibit the transformation, implying the morphologies of the nanosystems playing a decisive role. Quantum confinement effect in CdS nanoparticles was another phenomenon that could be seen through positron annihilation experiments. Coincidence Doppler broadening measurements have been useful to identify the elemental environment around the vacancy clusters that trap positrons. Recent studies on nanocrystalline oxide and sulphide semiconductors are also discussed.

Metastable and bistable defects in silicon

International Nuclear Information System (INIS)

Mukashev, Bulat N; Abdullin, Kh A; Gorelkinskii, Yurii V

2000-01-01

Existing data on the properties and structure of metastable and bistable defects in silicon are analyzed. Primary radiation-induced defects (vacancies, self-interstitial atoms, and Frenkel pairs), complexes of oxygen, carbon, hydrogen, and other impurity atoms and defects with negative correlation energy are considered. (reviews of topical problems)

N{sup +} ion-implantation-induced defects in ZnO studied with a slow positron beam

Energy Technology Data Exchange (ETDEWEB)

Chen, Z Q [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan); Sekiguchi, T [Nanomaterials Laboratory, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Yuan, X L [Nanomaterials Laboratory, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Maekawa, M [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan); Kawasuso, A [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan)

2004-01-21

Undoped ZnO single crystals were implanted with multiple-energy N{sup +} ions ranging from 50 to 380 keV with doses from 10{sup 12} to 10{sup 14} cm{sup -2}. Positron annihilation measurements show that vacancy defects are introduced in the implanted layers. The concentration of the vacancy defects increases with increasing ion dose. The annealing behaviour of the defects can be divided into four stages, which correspond to the formation and recovery of large vacancy clusters and the formation and disappearance of vacancy-impurity complexes, respectively. All the implantation-induced defects are removed by annealing at 1200 deg. C. Cathodoluminescence measurements show that the ion-implantation-induced defects act as nonradiative recombination centres to suppress the ultraviolet (UV) emission. After annealing, these defects disappear gradually and the UV emission reappears, which coincides with positron annihilation measurements. Hall measurements reveal that after N{sup +} implantation, the ZnO layer still shows n-type conductivity.

Defect Characterization in Semiconductors with Positron Annihilation Spectroscopy

Science.gov (United States)

Tuomisto, Filip

Positron annihilation spectroscopy is an experimental technique that allows the selective detection of vacancy defects in semiconductors, providing a means to both identify and quantify them. This chapter gives an introduction to the principles of the positron annihilation techniques and then discusses the physics of some interesting observations on vacancy defects related to growth and doping of semiconductors. Illustrative examples are selected from studies performed in silicon, III-nitrides, and ZnO.

The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods

International Nuclear Information System (INIS)

Beckman, S.P.; Chelikowsky, James R.

2007-01-01

The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have lower energy in smaller crystals. In a 2 nm nano-crystal the energy to form a Frenkel pair is 1.7 eV and the energy to form a vacancy is no larger than 2.3 eV. The energy barrier for vacancy diffusion is examined via a nudged elastic band algorithm

Electrical compensation by Ga vacancies in Ga2O3

OpenAIRE

Korhonen, Esa; Tuomisto, F.; Gogova, D.; Wagner, G.; Baldini, M.; Galazka, Z.; Schewski, R.; Albrecht, M.

2015-01-01

The authors have applied positron annihilation spectroscopy to study the vacancy defects in undoped and Si-doped Ga2O3 thin films. The results show that Ga vacancies are formed efficiently during metal-organic vapor phase epitaxy growth of Ga2O3 thin films. Their concentrations are high enough to fully account for the electrical compensation of Si doping. This is in clear contrast to another n-type transparent semiconducting oxide In2O3, where recent results show that n-type conductivity is n...

Defect Structure of Localized Excitons in a WSe2 Monolayer

KAUST Repository

Zhang, Shuai

2017-07-26

The atomic and electronic structure of intrinsic defects in a WSe2 monolayer grown on graphite was revealed by low temperature scanning tunneling microscopy and spectroscopy. Instead of chalcogen vacancies that prevail in other transition metal dichalcogenide materials, intrinsic defects in WSe2 arise surprisingly from single tungsten vacancies, leading to the hole (p-type) doping. Furthermore, we found these defects to dominate the excitonic emission of the WSe2 monolayer at low temperature. Our work provided the first atomic-scale understanding of defect excitons and paved the way toward deciphering the defect structure of single quantum emitters previously discovered in the WSe2 monolayer.

Positron annihilation study of the vacancy clusters in ODS Fe-14Cr alloys

Science.gov (United States)

Domínguez-Reyes, R.; Auger, M. A.; Monge, M. A.; Pareja, R.

2017-04-01

Oxide dispersion strengthened Fe14Cr and Fe14CrWTi alloys produced by mechanical alloying and hot isostatic pressing were subjected to isochronal annealing up to 1400 °C, and the evolution and thermal stability of the vacancy-type defects were investigated by positron annihilation spectroscopy (PAS). The results were compared to those from a non-oxide dispersion strengthened Fe14Cr alloy produced by following the same powder metallurgy route. The long lifetime component of the PAS revealed the existence of tridimensional vacancy clusters, or nanovoids, in all these alloys. Two recovery stages are found in the oxide dispersion strengthened alloys irrespective of the starting conditions of the samples. The first one starting at T > 750 °C is attributed to thermal shrinkage of large vacancy clusters, or voids. A strong increase in the intensity of the long lifetime after annealing at temperatures in the 800-1050 °C range indicates the development of new vacancy clusters. These defects appear to be unstable above 1050 °C, but some of them remain at temperatures as high as 1400 °C, at least for 90 min.

Vacancy induced half-metallicity in half-Heusler semiconductors

KAUST Repository

Zhu, Zhiyong

2011-09-28

First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.

Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

Energy Technology Data Exchange (ETDEWEB)

Mao, Wei, E-mail: mao@nuclear.jp [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan); Chikada, Takumi [Department of Chemistry, Graduate School of Science, Shizuoka University, 836 Ohya, Suruga-ku, Shizuoka 422-8529 (Japan); Suzuki, Akihiro [Nuclear Professional School, School of Engineering, The University of Tokyo, 2-22, Shirakata-shirane, Tokai, Naka 319-1188, Ibaraki (Japan); Terai, Takayuki [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Matsuzaki, Hiroyuki [The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan)

2015-03-15

Highlights: • H adsorption on cubic Er{sub 2}O{sub 3} surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er{sub 2}O{sub 3} surface. • The dominated mechanisms of H diffusion in bulk Er{sub 2}O{sub 3} are elucidated. • H diffusion near or at vacancies in Er{sub 2}O{sub 3} is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er{sub 2}O{sub 3} surface, surface-to-subsurface penetration of H into Er{sub 2}O{sub 3}, bulk diffusion of H in Er{sub 2}O{sub 3}, and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10{sup 14} H/cm{sup 2}), a penetration energy of at least 1.60 eV is required for cubic Er{sub 2}O{sub 3} surfaces. Further, the H diffusion barrier between the planes defined by Er{sub 2}O{sub 3} units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect.

Effects of in-cascade defect clustering on near-term defect evolution

Energy Technology Data Exchange (ETDEWEB)

Heinisch, H.L. [Pacific Northwest National Lab., Richland, WA (United States)

1997-08-01

The effects of in-cascade defect clustering on the nature of the subsequent defect population are being studied using stochastic annealing simulations applied to cascades generated in molecular dynamics (MD) simulations. The results of the simulations illustrates the strong influence of the defect configuration existing in the primary damage state on subsequent defect evolution. The large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades have been shown to be significant factors affecting the evolution of the defect distribution. In recent work, the effects of initial cluster sizes appear to be extremely important.

Study of defects and radiation damage in solids by field-ion and atom-probe microscopy

International Nuclear Information System (INIS)

Seidman, D.N.

1979-06-01

A brief review is presented of: the basic physical principles of the field-ion and atom-probe microscopes; the many applications of these instruments to the study of defects and radiation damage in solids; and the application of the atom-probe field-ion microscope to the study of the behavior of implanted 3 He and 4 He in tungsten

Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations

International Nuclear Information System (INIS)

He, J.; Behera, R.K.; Finnis, M.W.; Li, X.; Dickey, E.C.; Phillpot, S.R.; Sinnott, S.B.

2007-01-01

A computational approach that integrates ab initio electronic structure and thermodynamic calculations is used to determine point defect stability in rutile TiO 2 over a range of temperatures, oxygen partial pressures and stoichiometries. Both donors (titanium interstitials and oxygen vacancies) and acceptors (titanium vacancies) are predicted to have shallow defect transition levels in the electronic-structure calculations. The resulting defect formation energies for all possible charge states are then used in thermodynamic calculations to predict the influence of temperature and oxygen partial pressure on the relative stabilities of the point defects. Their ordering is found to be the same as temperature increases and oxygen partial pressure decreases: titanium vacancy → oxygen vacancy → titanium interstitial. The charges on these defects, however, are quite sensitive to the Fermi level. Finally, the combined formation energies of point defect complexes, including Schottky, Frenkel and anti-Frenkel defects, are predicted to limit the further formation of point defects

Nanoscale magnetic field mapping with a single spin scanning probe magnetometer

Energy Technology Data Exchange (ETDEWEB)

Rondin, L.; Tetienne, J.-P.; Spinicelli, P.; Roch, J.-F.; Jacques, V. [Laboratoire de Photonique Quantique et Moleculaire, Ecole Normale Superieure de Cachan and CNRS UMR 8537, 94235 Cachan Cedex (France); Dal Savio, C.; Karrai, K. [Attocube systems AG, Koeniginstrasse 11A RGB, Munich 80539 (Germany); Dantelle, G. [Laboratoire de Physique de la Matiere Condensee, Ecole Polytechnique and CNRS UMR 7643, 91128 Palaiseau (France); Thiaville, A.; Rohart, S. [Laboratoire de Physique des Solides, Universite Paris-Sud and CNRS UMR 8502, 91405 Orsay (France)

2012-04-09

We demonstrate quantitative magnetic field mapping with nanoscale resolution, by applying a lock-in technique on the electron spin resonance frequency of a single nitrogen-vacancy defect placed at the apex of an atomic force microscope tip. In addition, we report an all-optical magnetic imaging technique which is sensitive to large off-axis magnetic fields, thus extending the operation range of diamond-based magnetometry. Both techniques are illustrated by using a magnetic hard disk as a test sample. Owing to the non-perturbing and quantitative nature of the magnetic probe, this work should open up numerous perspectives in nanomagnetism and spintronics.

Vacancy clustering behavior in hydrogen-charged martensitic steel AISI 410 under tensile deformation

International Nuclear Information System (INIS)

Sugita, K; Mutou, Y; Shirai, Y

2016-01-01

The formation and accumulation of defects under tensile deformation of hydrogen- charged AISI 410 martensitic steels were investigated by using positron lifetime spectroscopy. During the deformation process, dislocations and vacancy-clusters were introduced and increased with increasing strains. Between hydrogen-charged and uncharged samples with the same tensile strains there was no significant difference in the dislocation density and monovacancy equivalent vacancy density. (paper)

Defect mediated optical properties in ZnAl2O4 phosphor

Science.gov (United States)

Pathak, Nimai; Saxena, Suryansh; Kadam, R. M.

2018-04-01

The present work describes defect mediated optical properties in ZnAl2O4 phosphor material, synthesized through sol-gel combustion method, which has potential to be used both as a blue emitting phosphor material as well as white emitting, depending upon the annealing temperature during the synthesis procedure. Various defect centers such as anionic vacancy, cationic vacancy, antisite defects etc. create different electronic states inside the band gap, which are responsible for the multicolour emission. The interesting colour tunable emission characteristics can be linked with the various defect centers and their changes upon annealing.

Trade-off between quantum capacitance and thermodynamic stability of defected graphene: an implication for supercapacitor electrodes

Science.gov (United States)

Srivastava, Anurag; SanthiBhushan, Boddepalli

2018-03-01

Defects are inevitable most of the times either at the synthesis, handling or processing stage of graphene, causes significant deviation of properties. The present work discusses the influence of vacancy defects on the quantum capacitance as well as thermodynamic stability of graphene, and the nitrogen doping pattern needs to be followed to attain a trade-off between these two. Density Functional Theory (DFT) calculations have been performed to analyze various vacancy defects and different possible nitrogen doping patterns at the vacancy site of graphene, with an implication for supercapacitor electrodes. The results signify that vacancy defect improves the quantum capacitance of graphene at the cost of thermodynamic stability, while the nitrogen functionalization at the vacancy improves thermodynamic stability and quantum capacitance both. It has been observed that functionalizing all the dangling carbons at the defect site with nitrogen is the key to attain high thermodynamic stability as well as quantum capacitance. Furthermore, the results signify the suitability of these functionalized graphenes for anode electrode of high energy density asymmetric supercapacitors.

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Setyawan, Wahyu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Nandipati, Giridhar [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Roche, Kenneth J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States); Heinisch, Howard L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wirth, Brian D. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab., Oak Ridge, TN (United States); Kurtz, Richard J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2015-07-01

Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty-one data points of primary knock-on atom (PKA) energies ranging from 100 eV (sub-threshold energy) to 100 keV (~780^×_Ed, where _Ed = 128 eV is the average displacement threshold energy) have been completed at 300 K, 1025 K and 2050 K. Within this range of PKA energies, two regimes of power-law energy-dependence of the defect production are observed. A distinct power-law exponent characterizes the number of Frenkel pairs produced within each regime. The two regimes intersect at a transition energy which occurs at approximately 250^×_Ed. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters (size 14 or more). The observed defect clustering behavior is asymmetric, with SIA clustering increasing with temperature, while the vacancy clustering decreases. This asymmetry increases with temperature such that at 2050 K (~0.5_Tm) practically no large vacancy clusters are formed, meanwhile large SIA clusters appear in all simulations. The implication of such asymmetry on the long-term defect survival and damage accumulation is discussed. In addition, <100> {110} SIA loops are observed to form directly in the highest energy cascades, while vacancy <100> loops are observed to form at the lowest temperature and highest PKA energies, although the appearance of both the vacancy and SIA loops with Burgers vector of <100> type is relatively rare.

In-Situ Photoexcitation-Induced Suppression of Point Defect Generation in Ion Implanted Silicon

International Nuclear Information System (INIS)

Cho, C.R.; Rozgonyi, G.A.; Yarykin, N.; Zuhr, R.A.

1999-01-01

The formation of vacancy-related defects in n-type silicon has been studied immediately after implantation of He, Si, or Ge ions at 85 K using in-situ DLTS. A-center concentrations in He-implanted samples reach a maximum immediately after implantation, whereas, with Si or Ge ion implanted samples they continuously increase during subsequent anneals. It is proposed that defect clusters, which emit vacancies during anneals, are generated in the collision cascades of Si or Ge ions. An illumination-induced suppression of A-center formation is seen immediately after implantation of He ions at 85 K. This effect is also observed with Si or Ge ions, but only after annealing. The suppression of vacancy complex formation via photoexcitation is believed to occur due to an enhanced recombination of defects during ion implantation, and results in reduced number of vacancies remaining in the defect clusters. In p-type silicon, a reduction in K-center formation and an enhanced migration of defects are concurrently observed in the illuminated sample implanted with Si ions. These observations are consistent with a model where the injection of excess carriers modifies the defect charge state and impacts their diffusion

The defect-induced changes of the electronic and magnetic properties in the inverse Heusler alloy Ti{sub 2}CoAl

Energy Technology Data Exchange (ETDEWEB)

Chen, Ying, E-mail: ychenjz@163.com [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Wu, Bo [Department of Physics, Zunyi Normal College, Zunyi 563002 (China); Yuan, Hongkuan; Feng, Yu [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Chen, Hong, E-mail: chenh@swu.edu.cn [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

2015-01-15

The first-principles calculations are performed to investigate the effect of swap, antisite and vacancy defects of three classes on the electronic and magnetic properties in the inverse Heusler alloy Ti{sub 2}CoAl of half-metallicity. Our calculations reveal that Ti(A/B)–Co and Co–Al swaps, Ti(A/B) and Al vacancy defects as well as Co{sub Ti(A)/Al} and Al{sub Ti(A)/Ti(B)} antisite defects are likely to form in a concentration as high as 12.5%. Among them, Co{sub Ti(A)} antisite is detected to be the most probable defect. It is shown that the spin polarizations of Ti{sub 2}CoAl are considerably reduced by the Ti(A/B)–Co swap and Ti(B)/Al vacancy defects, while a quite high spin polarization around 95% is observed in Co–Al swap as well as Ti(A) vacancy. Remarkably, all the likely antisite defects almost retain the half-metallic character in a concentration of 12.5% even if they have the possibility to form. However, induced by antisites, the Fermi levels shift to the edge of band gap with small peaks arising just above the Fermi level, which may destroy the half-metallicity by spin-flip excitation. - Graphical abstract: The spin polarization and formation energy of various possible defects in inverse Heusler alloy Ti{sub 2}CoAl. The triangle, star and square represent the swap, antisite and vacancy defects, respectively. - Highlights: • The swap, antisite, and vacancy defects are studied in half-metallic Ti{sub 2}CoAl. • The Co{sub Ti(A)} antisite is the most probable among the studied defects. • The antisite defects almost retain the half-metallicity. • Most of swap and vacancy defects have degraded the half-metallicity. • High spin polarizations are detected in Co–Al swap and Ti(A) vacancy defects.

Oxygen vacancies dependent phase transition of Y{sub 2}O{sub 3} films

Energy Technology Data Exchange (ETDEWEB)

Yu, Pengfei; Zhang, Kan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Huang, Hao [Titanium Alloys Lab. Beijing Institute of Aeronautical Materials, Beijing 81-15 100095 (China); Wen, Mao, E-mail: Wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Li, Quan; Zhang, Wei; Hu, Chaoquan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Automotive Simulation and Control and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China)

2017-07-15

Highlights: • Oxygen vacancies for Y{sub 2}O{sub 3} films increase monotonously with increasing T{sub s}. • Oxygen vacancies can promote the nucleation of monoclinic phase. • That monoclinic phase with oxygen deficiency is not thermodynamic stable at high temperature. • Phase transition from monoclinic to oxygen defective occurs at high concentrations of oxygen vacancies. • High hardness just appears in Y{sub 2}O{sub 3} films with mixed phase configurations. - Abstract: Y{sub 2}O{sub 3} films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y{sub 2}O{sub 3}) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y{sub 2}O{sub 3} thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (T{sub s}), in which oxygen vacancies increase monotonously with increasing T{sub s}. For as-deposited Y{sub 2}O{sub 3} films, oxygen vacancies present at high T{sub s} can promote the nucleation of monoclinic phase, meanwhile, high T{sub s} can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high T{sub s}. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and

Thermal evolution of defects in undoped zinc oxide grown by pulsed laser deposition

Energy Technology Data Exchange (ETDEWEB)

Wang, Zilan; Su, Shichen; Ling, Francis Chi-Chung, E-mail: ccling@hku.hk [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Anwand, W.; Wagner, A. [Institute of Radiation Physics, Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstr. 400, 01328 Dresden (Germany)

2014-07-21

Undoped ZnO films are grown by pulsed laser deposition on c-plane sapphire with different oxygen pressures. Thermal evolutions of defects in the ZnO films are studied by secondary ion mass spectroscopy (SIMS), Raman spectroscopy, and positron annihilation spectroscopy (PAS), and with the electrical properties characterized by the room temperature Hall measurement. Oxygen deficient defect related Raman lines 560 cm{sup −1} and 584 cm{sup −1} are identified and their origins are discussed. Thermal annealing induces extensive Zn out-diffusion at the ZnO/sapphire interface and leaves out Zn-vacancy in the ZnO film. Two types of Zn-vacancy related defects with different microstructures are identified in the films. One of them dominates in the samples grown without oxygen. Annealing the sample grown without oxygen or growing the samples in oxygen would favor the Zn-vacancy with another microstructure, and this Zn-vacancy defect persists after 1100 °C annealing.

Thermal evolution of defects in undoped zinc oxide grown by pulsed laser deposition

Science.gov (United States)

Wang, Zilan; Su, Shichen; Ling, Francis Chi-Chung; Anwand, W.; Wagner, A.

2014-07-01

Undoped ZnO films are grown by pulsed laser deposition on c-plane sapphire with different oxygen pressures. Thermal evolutions of defects in the ZnO films are studied by secondary ion mass spectroscopy (SIMS), Raman spectroscopy, and positron annihilation spectroscopy (PAS), and with the electrical properties characterized by the room temperature Hall measurement. Oxygen deficient defect related Raman lines 560 cm-1 and 584 cm-1 are identified and their origins are discussed. Thermal annealing induces extensive Zn out-diffusion at the ZnO/sapphire interface and leaves out Zn-vacancy in the ZnO film. Two types of Zn-vacancy related defects with different microstructures are identified in the films. One of them dominates in the samples grown without oxygen. Annealing the sample grown without oxygen or growing the samples in oxygen would favor the Zn-vacancy with another microstructure, and this Zn-vacancy defect persists after 1100 °C annealing.

Thermal evolution of defects in undoped zinc oxide grown by pulsed laser deposition

International Nuclear Information System (INIS)

Wang, Zilan; Su, Shichen; Ling, Francis Chi-Chung; Anwand, W.; Wagner, A.

2014-01-01

Undoped ZnO films are grown by pulsed laser deposition on c-plane sapphire with different oxygen pressures. Thermal evolutions of defects in the ZnO films are studied by secondary ion mass spectroscopy (SIMS), Raman spectroscopy, and positron annihilation spectroscopy (PAS), and with the electrical properties characterized by the room temperature Hall measurement. Oxygen deficient defect related Raman lines 560 cm −1 and 584 cm −1 are identified and their origins are discussed. Thermal annealing induces extensive Zn out-diffusion at the ZnO/sapphire interface and leaves out Zn-vacancy in the ZnO film. Two types of Zn-vacancy related defects with different microstructures are identified in the films. One of them dominates in the samples grown without oxygen. Annealing the sample grown without oxygen or growing the samples in oxygen would favor the Zn-vacancy with another microstructure, and this Zn-vacancy defect persists after 1100 °C annealing.

Observation of point defects in impurity-doped zinc selenide films using a monoenergetic positron beam

International Nuclear Information System (INIS)

Miyajima, T.; Okuyama, H.; Akimoto, K.; Mori, Y.; Wei, L.; Tanigawa, S.

1992-01-01

We studied point defects in ZnSe films grown by molecular beam epitaxy using the positron annihilation method. We found that doping with Ga atoms induces vacancy-type defects such as Zn vacancies, and that heavy doping with oxygen atoms induces interstitial type defects. We think that these defects are one of the causes of active carrier saturation in doped ZnSe films. (author)

Diffusion and aggregation of subsurface radiation defects in lithium fluoride nanocrystals

Science.gov (United States)

Voitovich, A. P.; Kalinov, V. S.; Martynovich, E. F.; Stupak, A. P.; Runets, L. P.

2015-09-01

Lithium fluoride nanocrystals were irradiated by gamma rays at a temperature below the temperature corresponding to the mobility of anion vacancies. The kinetics of the aggregation of radiation-induced defects in subsurface layers of nanocrystals during annealing after irradiation was elucidated. The processes that could be used to determine the activation energy of the diffusion of anion vacancies were revealed. The value of this energy in subsurface layers was obtained. For subsurface layers, the concentrations ratio of vacancies and defects consisting of one vacancy and two electrons was found. The factors responsible for the differences in the values of the activation energies and concentration ratios in subsurface layers and in the bulk of the crystals were discussed.

Insight into the effect of screw dislocations and oxygen vacancy defects on the optical nonlinear refraction response in chemically grown ZnO/Al2O3 films

Science.gov (United States)

Agrawal, Arpana; Saroj, Rajendra K.; Dar, Tanveer A.; Baraskar, Priyanka; Sen, Pratima; Dhar, Subhabrata

2017-11-01

We report the effect of screw dislocations and oxygen vacancy defects on the optical nonlinear refraction response of ZnO films grown on a sapphire substrate at various oxygen flow rates using the chemical vapor deposition technique. The nonlinear refraction response was investigated in the off-resonant regime using a CW He-Ne laser source to examine the role of the intermediate bandgap states. It has been observed that the structural defects strongly influence the optical nonlinearity in the off-resonant regime. Nonlinearity has been found to improve as the oxygen flow rate is lowered from 2 sccm to 0.3 sccm. From photoluminescence studies, we observe that the enhanced defect density of the electronic defect levels due to the increased concentration of structural defects (with the decrease in the oxygen flow rate) is responsible for this improved optical nonlinearity along with the thermal effect. This suggests that defect engineering is an effective way to tailor the nonlinearity of ZnO films and their utility for optoelectronic device applications.

Estimation of the temperature dependent interaction between uncharged point defects in Si

Energy Technology Data Exchange (ETDEWEB)

Kamiyama, Eiji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); GlobalWafers Japan Co., Ltd., 30 Soya, Hadano, Kanagawa, 257-8566 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Ghent B-9000 (Belgium); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan)

2015-01-15

A method is described to estimate the temperature dependent interaction between two uncharged point defects in Si based on DFT calculations. As an illustration, the formation of the uncharged di-vacancy V{sub 2} is discussed, based on the temperature dependent attractive field between both vacancies. For that purpose, all irreducible configurations of two uncharged vacancies are determined, each with their weight given by the number of equivalent configurations. Using a standard 216-atoms supercell, nineteen irreducible configurations of two vacancies are obtained. The binding energies of all these configurations are calculated. Each vacancy is surrounded by several attractive sites for another vacancy. The obtained temperature dependent of total volume of these attractive sites has a radius that is closely related with the capture radius for the formation of a di-vacancy that is used in continuum theory. The presented methodology can in principle also be applied to estimate the capture radius for pair formation of any type of point defects.

Temperature dependence of radiation induced defect creation in a-SiO2

International Nuclear Information System (INIS)

Devine, R.A.B.; Grouillet, A.; Berlivet, J.Y.

1988-01-01

The efficiency of oxygen vacancy defect creation in samples of amorphous SiO 2 subjected to ultraviolet laser or ionizing particle radiation (energetic H + ions) has been measured as a function of sample temperature during irradiation. For the case of laser radiation (E photon ≅ 5 eV) we find that vacancy centers are only created when the irradiation temperature is above 150 K. The efficiency of peroxy radical defect creation observed after post irradiation annealing is consistent with the behaviour of the oxygen vacancy creation efficiency. In samples with energetic protons, the opposite behaviour is observed and one finds that defect creation is enhanced as the implantation temperature is lowered. Possible physical mechanisms controlling the defect creation efficiency as a function of sample temperature and radiation are discussed. (orig.)

Migration mechanisms and diffusion barriers of vacancies in Ga2O3

Science.gov (United States)

Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

2017-06-01

We employ the nudged elastic band and the dimer methods within the standard density functional theory (DFT) formalism to study the migration of the oxygen and gallium vacancies in the monoclinic structure of β -Ga2O3 . We identify all the first nearest neighbor paths and calculate the migration barriers for the diffusion of the oxygen and gallium vacancies. We also identify the metastable sites of the gallium vacancies which are critical for the diffusion of the gallium atoms. The migration barriers for the diffusion of the gallium vacancies are lower than the migration barriers for oxygen vacancies by 1 eV on average, suggesting that the gallium vacancies are mobile at lower temperatures. Using the calculated migration barriers we estimate the annealing temperature of these defects within the harmonic transition state theory formalism, finding excellent agreement with the observed experimental annealing temperatures. Finally, we suggest the existence of percolation paths which enable the migration of the species without utilizing all the migration paths of the crystal.

Dielectric properties and vacancy-like defects in plasma-sprayed barium titanate.

Czech Academy of Sciences Publication Activity Database

Ctibor, Pavel; Čížek, J.; Sedláček, J.; Lukáč, František

2017-01-01

Roč. 100, č. 7 (2017), s. 2972-2983 ISSN 0002-7820 Institutional support: RVO:61389021 Keywords : barium titanate * plasma spraying * vacancies Subject RIV: JH - Ceramic s, Fire-Resistant Materials and Glass OBOR OECD: Ceramic s Impact factor: 2.841, year: 2016

Controlled coupling of NV defect centers to plasmonic and photonic nanostructures

Energy Technology Data Exchange (ETDEWEB)

Barth, Michael, E-mail: michael.barth@physik.hu-berlin.d [Institute of Physics, Humboldt-Universitaet zu Berlin, Hausvogteiplatz 5-7, D-10117 Berlin (Germany); Schietinger, Stefan; Schroeder, Tim; Aichele, Thomas; Benson, Oliver [Institute of Physics, Humboldt-Universitaet zu Berlin, Hausvogteiplatz 5-7, D-10117 Berlin (Germany)

2010-09-15

Nitrogen-vacancy (NV) defect centers in diamond have recently emerged as promising candidates for a number of applications in the fields of quantum optics and quantum information, such as single photon generation and spin qubit operations. The performance of these defect centers can strongly be enhanced through coupling to plasmonic and photonic nanostructures, such as metal particles and optical microcavities. Here, we demonstrate the controlled assembly of such hybrid structures via manipulation with scanning near-field probes. In particular, we investigate the plasmonic enhancement of the single photon emission through coupling to gold nanospheres as well as the coupling of diamond nanocrystals to the optical modes of microsphere resonators and photonic crystal cavities. These systems represent prototypes of fundamental nanophotonic/plasmonic elements and provide control on the generation and coherent transfer of photons on the level of a single quantum emitter.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3.

Science.gov (United States)

Yang, Ya; Zhang, Jihua; Hu, Shunbo; Wu, Yabei; Zhang, Jincang; Ren, Wei; Cao, Shixun

2017-11-01

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga 2 O 3 in the presence of cation vacancies. We investigated two kinds of Ga vacancies at different symmetry sites and the consequent structural distortion and defect states. We found that both the six-fold coordinated octahedral site and the four-fold coordinated tetrahedral site vacancies can lead to a spin polarized ground state. Furthermore, the calculation identified a relationship between the spin polarization and the charge states of the vacancies, which might be explained by a molecular orbital model consisting of uncompensated O 2- 2p dangling bonds. The calculations for the two vacancy systems also indicated a potential long-range ferromagnetic order which is beneficial for spintronics application.

Mobility-electron density relation probed via controlled oxygen vacancy doping in epitaxial BaSnO3

Directory of Open Access Journals (Sweden)

Koustav Ganguly

2017-05-01

Full Text Available The recently discovered high room temperature mobility in wide band gap semiconducting BaSnO3 is of exceptional interest for perovskite oxide heterostructures. Critical open issues with epitaxial films include determination of the optimal dopant and understanding the mobility-electron density (μ-n relation. These are addressed here through a transport study of BaSnO3(001 films with oxygen vacancy doping controlled via variable temperature vacuum annealing. Room temperature n can be tuned from 5 × 1019 cm−3 to as low as 2 × 1017 cm−3, which is shown to drive a weak- to strong-localization transition, a 104-fold increase in resistivity, and a factor of 28 change in μ. The data reveal μ ∝ n0.65 scaling over the entire n range probed, important information for understanding mobility-limiting scattering mechanisms.

Intrinsic defects and spectral characteristics of SrZrO3 perovskite

Science.gov (United States)

Li, Zhenzhang; Duan, He; Jin, Yahong; Zhang, Shaoan; Lv, Yang; Xu, Qinfang; Hu, Yihua

2018-04-01

First-principles calculations and experiment analysis were performed to study the internal relation between seven types of intrinsic defects and the persistent luminescence in SrZrO3 host material. The calculation shows that rich zirconium defects have the low energy cost and thus are easy to form. Zr vacancies are too high energy to play any role in defect which is related luminescence phenomenon of SrZrO3 phosphor. However, oxygen vacancies stand out as a likely candidate, because it can yield two carrier reservoirs: a fully-occupied singlet electron's reservoir which lies above the valence band maximum, and an empty triply degenerate hole's reservoir which is just below the conduction band minimum. Sr vacancies are not directly relevant to the persistent luminescence due to its too shallow electron trap level. The characteristics of these defects are fully explained by the equilibrium properties of SrZrO3. An experimental study of the thermoluminescence glow for these defects is conducted and the calculation is consistent with the experimental results. A mechanism of the persistent luminescence for SrZrO3:Pr3+, Eu3+ is explained according to oxygen vacancies trap center. Findings of this study may serve as theoretical references for controlling intrinsic traps by more refined experiments.

Channeling studies of impurity-defect interactions in silicon

International Nuclear Information System (INIS)

Wiggers, L.W.

1978-01-01

This thesis deals with the mechanism of defect production and interaction of introduced defects with impurity atoms in silicon single crystals. Defects are created by irradiation with energetic light particles (.2 - 3 MeV H + or He + ions). Mostly simple defects like vacancies and interstitials are produced during bombardment. (Auth.)

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations.

Science.gov (United States)

Smart, Tyler J; Ping, Yuan

2017-10-04

Hematite (α-Fe 2 O 3 ) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe 2 O 3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Science.gov (United States)

Pašti, Igor A.; Jovanović, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V.; Johansson, Börje; Skorodumova, Natalia V.

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the elements of rows 1 to 6 of the Periodic Table of Elements (PTE), excluding lanthanides. The calculations have been performed using PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3) and non-local vdW-DF2 functional. We find that most elements strongly bind to the vacancy, except for the elements of groups 11 and 12, and noble gases, for which the contribution of dispersion interaction to bonding is most significant. The strength of the interaction with the vacancy correlates with the cohesive energy of the elements in their stable phases: the higher the cohesive energy is the stronger bonding to the vacancy can be expected. As most atoms can be trapped at the SV site we have calculated the potentials of dissolution and found that in most cases the metals adsorbed at the vacancy are more "noble" than they are in their corresponding stable phases.

Gold fillings unravel the vacancy role in the phase transition of GeTe

Science.gov (United States)

Feng, Jinlong; Xu, Meng; Wang, Xiaojie; Lin, Qi; Cheng, Xiaomin; Xu, Ming; Tong, Hao; Miao, Xiangshui

2018-02-01

Phase change memory (PCM) is an important candidate for future memory devices. The crystalline phase of PCM materials contains abundant intrinsic vacancies, which plays an important role in the rapid phase transition upon memory switching. However, few experimental efforts have been invested to study these invisible entities. In this work, Au dopants are alloyed into the crystalline GeTe to fill the intrinsic Ge vacancies so that the role of these vacancies in the amorphization of GeTe can be indirectly studied. As a result, the reduction of Ge vacancies induced by Au dopants hampers the amorphization of GeTe as the activation energy of this process becomes higher. This is because the vacancy-interrupted lattice can be "repaired" by Au dopants with the recovery of bond connectivity. Our results demonstrate the importance of vacancies in the phase transition of chalcogenides, and we employ the percolation theory to explain the impact of these intrinsic defects on this vacancy-ridden crystal quantitatively. Specifically, the threshold of amorphization increases with the decrease in vacancies. The understanding of the vacancy effect sheds light on the long-standing puzzle of the mechanism of ultra-fast phase transition in PCMs. It also paves the way for designing low-power-consumption electronic devices by reducing the threshold of amorphization in chalcogenides.

Vacancy-indium clusters in implanted germanium

KAUST Repository

Chroneos, Alexander I.

2010-04-01

Secondary ion mass spectroscopy measurements of heavily indium doped germanium samples revealed that a significant proportion of the indium dose is immobile. Using electronic structure calculations we address the possibility of indium clustering with point defects by predicting the stability of indium-vacancy clusters, InnVm. We find that the formation of large clusters is energetically favorable, which can explain the immobility of the indium ions. © 2010 Elsevier B.V. All rights reserved.

Vacancy-indium clusters in implanted germanium

KAUST Repository

Chroneos, Alexander I.; Kube, R.; Bracht, Hartmut A.; Grimes, Robin W.; Schwingenschlö gl, Udo

2010-01-01

Secondary ion mass spectroscopy measurements of heavily indium doped germanium samples revealed that a significant proportion of the indium dose is immobile. Using electronic structure calculations we address the possibility of indium clustering with point defects by predicting the stability of indium-vacancy clusters, InnVm. We find that the formation of large clusters is energetically favorable, which can explain the immobility of the indium ions. © 2010 Elsevier B.V. All rights reserved.

Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

KAUST Repository

Assa Aravindh, S

2015-12-14

Present work investigates the structural, electronic and magnetic properties of Gd doped wurtzite GaN nanowires (NWs) oriented along the [0001] direction in presence of intrinsic defects by employing the GGA + U approximation. We find that Ga vacancy (VGa) exhibits lower formation energy compared to N vacancy. Further stabilization of point defects occurs due to the presence of Gd. The strength of ferromagnetism (FM) increases by additional positive charge induced by the VGa. Electronic structure analysis shows that VGa introduces defect levels in the band gap leading to ferromagnetic coupling due to the hybridization of the p states of the Ga and N atoms with the Gd d and f states. Ferromagnetic exchange coupling energy of 76.4 meV is obtained in presence of Gd-VGa complex; hence, the FM is largely determined by the cation vacancy-rare earth complex defects in GaN NWs.

Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

KAUST Repository

Assa Aravindh, S; Roqan, Iman S.

2015-01-01

Present work investigates the structural, electronic and magnetic properties of Gd doped wurtzite GaN nanowires (NWs) oriented along the [0001] direction in presence of intrinsic defects by employing the GGA + U approximation. We find that Ga vacancy (VGa) exhibits lower formation energy compared to N vacancy. Further stabilization of point defects occurs due to the presence of Gd. The strength of ferromagnetism (FM) increases by additional positive charge induced by the VGa. Electronic structure analysis shows that VGa introduces defect levels in the band gap leading to ferromagnetic coupling due to the hybridization of the p states of the Ga and N atoms with the Gd d and f states. Ferromagnetic exchange coupling energy of 76.4 meV is obtained in presence of Gd-VGa complex; hence, the FM is largely determined by the cation vacancy-rare earth complex defects in GaN NWs.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

Directory of Open Access Journals (Sweden)

Soleyman Majidi

Full Text Available In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone–Wales (SW defects in SnC nanosheets by using density-functional theory (DFT. We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV. Keywords: SnC nanosheets, Density-functional theory, First-principles calculations, Electronic density of states, Band gap

Stability of Ptn cluster on free/defective graphene: A first-principles study

International Nuclear Information System (INIS)

Yang, G.M.; Fan, X.F.; Shi, S.; Huang, H.H.; Zheng, W.T.

2017-01-01

Highlights: • The single-vacancy can enhance obviously the adsorption of Pt cluster on graphene. • Pt clusters on defected graphene prefer to adopt the close-packed model, except Pt 13 . • The contact way of Pt n clusters on single-vacancy changes with the size increasing. - Abstract: With first-principles methods, we investigate the stability of isolated Pt n clusters from Sutton-Chen model and close-packed model, and their adsorption on defected graphene. The single-vacancy in graphene is found to enhance obviously the adsorption energy of Pt cluster on graphene due to the introduction of localized states near Fermi level. It is found that the close-packed model is more stable than Sutton-Chen model for the adsorption of Pt n cluster on single-vacancy graphene, except the magic number n = 13. The cluster Pt 13 may be the richest one for small Pt clusters on defected graphene due to the strong adsorption on single-vacancy. The larger cluster adsorbed on defected graphene is predicted with the close-packed crystal structure. The charge is found to transfer from the Pt atom/cluster to graphene with the charge accumulation at the interface and the charge polarization on Pt cluster. The strong interaction between Pt cluster and single vacancy can anchor effectively the Pt nanoparticles on graphene and is also expected that the new states introduced near Fermi level can enhance the catalytic characteristic of Pt cluster.

Annealing of radiation-induced defects in vanadium and vanadium-titanium alloys

International Nuclear Information System (INIS)

Leguey, T.

1996-01-01

The annealing of defects induced by electron irradiation up to a dose of 6.10 21 m -2 at T<293 K has been investigated in single-crystals of pure vanadium and in vanadium-titanium alloys with compositions 0.3, 1 and 5 at.% Ti using positron annihilation spectroscopy. The recovery of the positron annihilation parameters in V single-crystals indicates that the defect annealing takes place in the temperature range 410-470 K without formation of microvoids for the present irradiation conditions. For the alloys the recovery onset is shifted to 460 K, the width of the annealing stage is gradually broadened with increasing Ti content, and microvoids are formed for annealing temperatures at the end of the recovery stage. The results show that the vacancy release from vacancy-interstitial impurity pairs and subsequent recombination with interstitial loops is the mechanism of the recovery in pure V. For V-Ti alloys, vacancy-Ti-interstitial impurity complexes and vacancy-Ti pairs appear to be the defects responsible for the positron trapping. The broadening of the recovery stage with increasing Ti content indicates that solute Ti is a very effective trap for vacancies in V. (orig.)

First-principles study on mono-vacancy self diffusion and recovery in tungsten crystal

International Nuclear Information System (INIS)

Wen, Shu long; Chen, Ji ming; Liu, Xiang; Zhu, Hao; Chang, Hong yan; Huang, Zheng; Pan, Min; Zhao, Yong

2016-01-01

Highlights: • The migration barrier energy E_m of vacancy indicated that the optimum diffusion paths would exist in the diffusion process. • The Frenkel pair’s recovery had a close correlation with the “I–V” distance and within a range of 1.86–2.08 eV. • The self-recovery region has an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. • The probability for the vacancy migration was closely assosiated with the E_m and the working temperature. - Abstract: The point defects behavior becomes one of the most basic issues under the challenge of fusion environment. The recovery mechanisms of Frenkel pair defects and the self-diffusion coefficient of mono-vacancy in bulk bcc tungsten were researched by the first principle calculations. The calculation of migration energy curves for SIAs indicated that the process of the Frenkel pair recovery had a close correlation with the “I–V” distance, and the migration barrier energies E_m was within a limit range of 1.86–2.08 eV. It was found that the self-recovery region had an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. The self-diffusion coefficients of the mono-vacancy were calculated and the results showed that the probability for the vacancy migration was not only associated with the E_m but also the temperature being challenged.

Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

Science.gov (United States)

Jeschke, Harald O.; Shen, Juan; Valentí, Roser

2015-02-01

Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.

Drift forces on vacancies and interstitials in alloys with radiation-induced segregation

International Nuclear Information System (INIS)

Wolfer, W.G.

1983-01-01

Radiation-induced segregation in alloys leads to compositional gradients around point defect sinks such as voids and dislocations. These compositional gradients in turn affect the drift forces on both interstitials and vacancies and thereby modify the bias. Linear irreversible thermodynamics is employed to derive the total drift force on interstitials and vacancies in substitutional binary alloys. The obtained results are evaluated for binary Fe-Ni alloys. It is shown that radiation-induced segregation produces new drift forces which can be of the same order of magnitude as the stress-induced drift force produced by edge dislocations in an alloy with uniform composition. Hence, segregation results in a significant modification of the bias for void nucleation and swelling. The additional drift forces on interstitials and vacancies are due to the compositional dependence of the formation and migration energies; due to the dependence of the point defect's strain energy on the local elastic properties; due to a coherency strain field caused by lattice parameter variations; and finally due to the Kirkendall force produced by the difference in tracer mobilities. Estimates of these forces given for Fe-Ni alloys indicate that the Kirkendall force is small compared to the other segregation-induced forces on interstitials. In contrast, the Kirkendall force seems to be the dominant one for vacancies. (orig.)

Positron annihilation studies on nasicon analogues containing cation vacancies

International Nuclear Information System (INIS)

Sreeramalu, V.; Sreepad, H.R.; Chandrashekara, A.; Ravindrachary, V.; Gopal, S.

1990-01-01

Positron annihilation studies were carried out on the Nasicon analogue Na 2 (La, Al)Zr(PO 4 ) 3 compound for three different concentrations (2.2, 2.8 and 5.2 by wt.%) of ZrO 2 in the nutrient. Angular correlation study of annihilated photons reveals that the defect concentration is maximum for 2.8(wt.%) of ZrO 2 . Further, positron lifetime studies indicate that the positrons are trapped at cation vacancies. Application of a two state trapping model to this system made it possible to evaluate the lifetime of positrons in the Bloch state and of positrons trapped at cation vacancies. (author). 16 refs., 4 figs

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.)

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

KAUST Repository

Grau-Crespo, Ricardo

2011-08-03

Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

KAUST Repository

Grau-Crespo, Ricardo; Schwingenschlö gl, Udo

2011-01-01

Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.

Native defects in ZnO films studied by slow positron beam

International Nuclear Information System (INIS)

Peng Chengxiao; Weng Huimin; Ye Bangjiao; Zhou Xianyi; Han Rongdian; Yang Xiaojie

2005-01-01

Native defects in ZnO films grown by radio frequency (RF) reactive magnetron sputtering under variable oxygen fraction conditions have been investigated by using monoenergetic positrons beam technique. The results show that the same type defects dominate in these ZnO samples grown at oxygen fraction less than 70% in the process chamber; and zinc vacancies are preponderant in the ZnO films fabricated in richer oxygen environment. The concentration of zinc vacancies increases with oxygen partial fraction rising. While oxygen fraction reaches 85%, zinc vacancies that could trap positrons decrease, which suggests that impurities could shield zinc vacancies. A combination between hydrogen atoms and the dangling bonds in the lattice could weaken the trap of positrons under the 50% oxygen fraction condition. The concentration of zinc vacancies varies in different oxygen fraction films, which is in agreement with the conclusion of photoluminescence spectroscopy. (authors)

Tailoring defect structure and optical absorption of porous anodic aluminum oxide membranes

International Nuclear Information System (INIS)

Yan Hongdan; Lemmens, Peter; Wulferding, Dirk; Shi, Jianmin; Becker, Klaus Dieter; Lin, Chengtian; Lak, Aidin; Schilling, Meinhard

2012-01-01

Defects influence the optical and electronic properties of nanostructured materials that may be relevant for applications. In self-organized anodic aluminum oxide (AAO) templates we have investigated the effect of annealing, doping and nanoscale metal deposition. Optical absorption spectroscopy has been used as a sensitive probe for the defect density in AAO templates. The electronic spectra are found to be dominated by bands which originate from oxygen-deficient color centers (F + , F and F 2 ). In annealing studies, the integrated absorption of the bands changes non-monotonically with annealing temperature and annealing time. This demonstrates that the concentration of defects can be optimized to tailor the optical properties of the AAO. Metallic Au wires are deposited in the template to establish a plasmonic template or array. The investigations provide an interesting insight into the interplay of reactivity and diffusivity on nanoscales. - Highlights: ► Preparation of metal wire arrays in oxide templates with tailored plasmonic properties. ► Oxygen defects are characterized using optical absorption and fluorescence. ► Optical absorption spectra are assigned to energy levels of oxygen vacancies (color centers). ► Annealing and electrodeposition of Au wires minimize defects maintaining the morphology.

Point defects behavior in beta Cu-based shape memory alloys

International Nuclear Information System (INIS)

Romero, R.; Somoza, A.

1999-01-01

A summary of positron annihilation spectroscopy data relating to the point defect behavior after quenching and to thermal equilibrium in β-phase Cu-based shape memory alloys Cu-Zn-Al and Cu-Al-Be is presented. Particular attention is given to the initial concentration of quenched-in vacancies as a function of the quenching temperature, migration of the retained point defects with aging temperature and time, and the vacancy formation and migration energies. (orig.)

Vacancy formation energy of Li(H,D) and Na(H,D) systems

International Nuclear Information System (INIS)

Islam, A.K.M.A.

1993-06-01

Vacancy defect formation energy (Schottky defect) of lighter hydrides and deuterides of alkali metals are discussed with reference to conductivity measurements and the recent computer simulation calculations. An empirical relation with Debye temperature is found to yield values of Schottky defect formation energies of Li(H,D) systems in agreement with experiments. The relationship is also utilized to obtain the formation energies for Na(H,D) systems for which experimental values are available in the literature. (author). 37 refs, 1 fig., 1 tab

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

Science.gov (United States)

Bang, Junhyeok; Kim, Youg-Sung; Park, C. H.; Gao, F.; Zhang, S. B.

2014-06-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (VZn - Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of VZn compared to VO, more VZn-abundant clusters are formed than VO-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (VZn - Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to VO donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Oxygen Vacancies versus Fluorine at CeO 2 (111) : A Case of Mistaken Identity?

NARCIS (Netherlands)

Kullgren, J.; Wolf, M.J.; Castleton, C.W.M.; Mitev, P.; Briels, Willem J.; Hermansson, K.

2014-01-01

We propose a resolution to the puzzle presented by the surface defects observed with STM at the (111) surface facet of CeO 2 single crystals. In the seminal paper of Esch et al. [Science 309, 752 (2005)] they were identified with oxygen vacancies, but the observed behavior of these defects is

Induced conductivity in sol-gel ZnO films by passivation or elimination of Zn vacancies

Directory of Open Access Journals (Sweden)

D. J. Winarski

2016-09-01

Full Text Available Undoped and Ga- and Al- doped ZnO films were synthesized using sol-gel and spin coating methods and characterized by X-ray diffraction, high-resolution scanning electron microscopy (SEM, optical spectroscopy and Hall-effect measurements. SEM measurements reveal an average grain size of 20 nm and distinct individual layer structure. Measurable conductivity was not detected in the unprocessed films; however, annealing in hydrogen or zinc environment induced significant conductivity (∼10−2 Ω.cm in most films. Positron annihilation spectroscopy measurements provided strong evidence that the significant enhancement in conductivity was due to hydrogen passivation of Zn vacancy related defects or elimination of Zn vacancies by Zn interstitials which suppress their role as deep acceptors. Hydrogen passivation of cation vacancies is shown to play an important role in tuning the electrical conductivity of ZnO, similar to its role in passivation of defects at the Si/SiO2 interface that has been essential for the successful development of complementary metal–oxide–semiconductor (CMOS devices. By comparison with hydrogen effect on other oxides, we suggest that hydrogen may play a universal role in oxides passivating cation vacancies and modifying their electronic properties.

Induced conductivity in sol-gel ZnO films by passivation or elimination of Zn vacancies

Science.gov (United States)

Winarski, D. J.; Anwand, W.; Wagner, A.; Saadatkia, P.; Selim, F. A.; Allen, M.; Wenner, B.; Leedy, K.; Allen, J.; Tetlak, S.; Look, D. C.

2016-09-01

Undoped and Ga- and Al- doped ZnO films were synthesized using sol-gel and spin coating methods and characterized by X-ray diffraction, high-resolution scanning electron microscopy (SEM), optical spectroscopy and Hall-effect measurements. SEM measurements reveal an average grain size of 20 nm and distinct individual layer structure. Measurable conductivity was not detected in the unprocessed films; however, annealing in hydrogen or zinc environment induced significant conductivity (˜10-2 Ω .cm) in most films. Positron annihilation spectroscopy measurements provided strong evidence that the significant enhancement in conductivity was due to hydrogen passivation of Zn vacancy related defects or elimination of Zn vacancies by Zn interstitials which suppress their role as deep acceptors. Hydrogen passivation of cation vacancies is shown to play an important role in tuning the electrical conductivity of ZnO, similar to its role in passivation of defects at the Si/SiO2 interface that has been essential for the successful development of complementary metal-oxide-semiconductor (CMOS) devices. By comparison with hydrogen effect on other oxides, we suggest that hydrogen may play a universal role in oxides passivating cation vacancies and modifying their electronic properties.

First-principles study of point defects in CePO{sub 4} monazite

Energy Technology Data Exchange (ETDEWEB)

Yi, Yong; Zhao, Xiaofeng [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Teng, Yuancheng, E-mail: tyc239@163.com [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Bi, Beng [Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621010 (China); Wang, Lili [Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900 (China); Wu, Lang; Zhang, Kuibao [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China)

2016-12-15

CePO{sub 4} monazite is an important radiation-resistant material that may act as a potential minor actinides waste form. Here, we present the results of the calculations for the basic radiation defect modellings in CePO{sub 4} crystals, along with the examination of their defect formation energies and effect of the defect concentrations. This study focused on building a fully-relaxed CePO{sub 4} model with the step iterative optimization from the DFT-GGA calculations using the VASP and CASTEP databases. The results show that the Frenkel defect configuration resulting from the center interstitials has a lower energy when compared to two adjacent orthophosphate centers (the saddle point position). High formation energies were found for all the types of intrinsic Frenkel and vacancy defects. The formation energies conform to the following trend (given in the decreasing order of energy): Ce Frenkel (12.41 eV) > O Frenkel (11.02 eV) > Ce vacancy (9.09 eV) > O vacancy (6.69 eV). We observed almost no effect from the defect concentrations on the defect formation energies.

Chemical stability and defect formation in CaHfO3

KAUST Repository

Alay-E-Abbas, Syed Muhammad

2014-04-01

Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

Chemical stability and defect formation in CaHfO3

KAUST Repository

Alay-E-Abbas, Syed Muhammad; Nazir, Safdar; Mun Wong, Kin; Shaukat, Ali; Schwingenschlö gl, Udo

2014-01-01

Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

Photoluminescence study of trap-state defect on TiO2 thin films at different substrate temperature via RF magnetron sputtering

Science.gov (United States)

Abdullah, S. A.; Sahdan, M. Z.; Nafarizal, N.; Saim, H.; Bakri, A. S.; Cik Rohaida, C. H.; Adriyanto, F.; Sari, Y.

2018-04-01

This paper highlights the defect levels using photoluminescence spectroscopy of TiO2 thin films. The TiO2 were deposited by Magnetron Sputtering system with 200, 300, 400, and 500 °C substrate temperature on microscope glass substrate. The PL result shows profound effect of various substrate temperatures to defect levels of oxygen vacancies and Ti3+ at titanium interstitial site. Increasing temperature would minimize the oxygen vacancy defect, however Ti3+ shows otherwise. Green region of PL consist of trapped hole for oxygen vacancy, while red region of PL is trapped electron associated to structural defect Ti3+. Green PL is dominant peak at temperature 200 °C, indicating that oxygen vacancy is the main defect at this temperature. However, PL peak shows slightly same value for others samples indicating that the temperature did not give high influence to other level of defect after 200 °C.

Vector magnetic field microscopy using nitrogen vacancy centers in diamond

NARCIS (Netherlands)

Maertz, B.J.; Wijnheijmer, A.P.; Fuchs, G.D.; Nowakowski, M.E.; Awschalom, D.D.

2010-01-01

The localized spin triplet ground state of a nitrogen vacancy (NV) center in diamond can be used in atomic-scale detection of local magnetic fields. Here we present a technique using ensembles of these defects in diamond to image fields around magnetic structures. We extract the local magnetic field

Point defects in gallium arsenide characterized by positron annihilation spectroscopy and deep level transient spectroscopy

International Nuclear Information System (INIS)

Mih, R.; Gronsky, R.; Sterne, P.A.

1995-01-01

Positron annihilation lifetime spectroscopy (PALS) is a unique technique for detection of vacancy related defects in both as-grown and irradiated materials. The authors present a systematic study of vacancy defects in stoichiometrically controlled p-type Gallium Arsenide grown by the Hot-Wall Czochralski method. Microstructural information based on PALS, was correlated to crystallographic data and electrical measurements. Vacancies were detected and compared to electrical levels detected by deep level transient spectroscopy and stoichiometry based on crystallographic data

Photoluminescence related to Gd3+:N-vacancy complex in GaN:Gd multi-quantum wells

International Nuclear Information System (INIS)

Almokhtar, Mohamed; Emura, Shuichi; Koide, Akihiro; Fujikawa, Takashi; Asahi, Hajime

2015-01-01

Highlights: • We grew Gd-doped GaN multi-quantum wells (MQWs) with quantum layer thickness of one nm by MBE. • The X-ray absorption near edge structure spectra observed at Gd LIII-edge indicate a nitrogen vacancy adjacent to Gd substituting the Ga ion in Gd-doped GaN MQW. • The photoluminescence of the samples is discussed considering the formation of a Gd 3+ :Nitrogen-vacancy complex. • A model is presented considering exciton-polaron formation trapped in defect sites around the Gd 3+ :N-vacancy complex in Gd-doped GaN MQWs. - Abstract: The photoluminescence of Gd-doped GaN multi-quantum wells (MQWs) is presented and discussed considering the formation of a Gd 3+ :Nitrogen-vacancy (N-vacancy) complex. A lower energy photoluminescence peak was observed for the Gd-doped GaN MQW sample with respect to the main peak assigned to a neutral donor bound exciton (D 0 X) of the undoped GaN MQW sample. The X-ray absorption near edge structure spectrum observed at Gd L III -edge indicates a nitrogen vacancy adjacent to the Gd substituting the Ga ion in Gd-doped GaN MQW sample. Local stresses around the Gd dopants in Gd-doped GaN matrix generated due to the larger diameter of the Gd 3+ ion with respect to the Ga 3+ ion can be relieved by the creation of vacancies. The lower formation energy of N-vacancies in GaN matrix introduce them as a preferred candidate to relieve the generated stresses. A Gd 3+ :N-vacancy complex consisting of a Gd 3+ ion and the created nitrogen vacancy adjacent to the Gd 3+ dopant is likely to form in GaN:Gd matrix. The lower photoluminescence peak energy observed in the Gd-doped GaN MQW sample is assigned to the recombination of an exciton captured at the Gd 3+ :N-vacancy complex forming a small polaron-like state. A model is presented considering the small exciton-polaron population in defect sites captured around the Gd 3+ ions in the Gd-doped GaN

Structural and optical investigations of oxygen defects in zinc oxide nanoparticles

International Nuclear Information System (INIS)

Sahai, Anshuman; Goswami, Navendu

2015-01-01

ZnO nanoparticles (NPs) were prepared implementing chemical precipitation method. Structural and optical characterizations of synthesized ZnO NPs were thoroughly probed applying X-ray diffraction (XRD), transmission electron microscope (TEM), energy dispersive X-ray (EDX) analysis, X-ray photoelectron spectroscopy (XPS), UV- Visible absorption and fluorescence (FL) spectroscopy. The XRD and TEM analyses revealed hexagonal wurtzite phase with 25-30 nm size. EDX analysis indicated oxygen (O) rich composition of nanoparticles. In accordance with EDX, XPS analysis verifies O i rich stoichiometry of prepared NPs. Furthermore, concurrence of lattice oxygen (O L ), interstitial oxygen (O i ) and oxygen vacancy (V O ) in ZnO NPs was demonstrated through XPS analysis. Size quantization of nanoparticles is evident by blue shift of UV-Visible absorption energy. The FL spectroscopic investigations ascertain the existence of several discrete and defect states and radiative transitions occurring therein. Display of visible emission from oxygen defect states and most importantly, excess of O i defects in prepared ZnO nanoparticles, was well established through FL study

First-principles study on mono-vacancy self diffusion and recovery in tungsten crystal

Energy Technology Data Exchange (ETDEWEB)

Wen, Shu long [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Chen, Ji ming; Liu, Xiang [Fusion Science of Southwestern Institute of Physics, Chengdu, Sichuan 610041 (China); Zhu, Hao; Chang, Hong yan [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Huang, Zheng, E-mail: zhhuang@swjtu.edu.cn [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Pan, Min, E-mail: mpan@swjtu.edu.cn [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China); Western Superconducting Technologies Co., Ltd., Xi’an, Shanxi 710018 (China); Zhao, Yong [Key Laboratory of Advanced Technology of Materials (Ministry of Education), Superconductivity and New Energy R& D Ceter, Southwest JiaoTong University, Chengdu, Sichuan 610031 (China)

2016-11-01

Highlights: • The migration barrier energy E{sub m} of vacancy indicated that the optimum diffusion paths would exist in the diffusion process. • The Frenkel pair’s recovery had a close correlation with the “I–V” distance and within a range of 1.86–2.08 eV. • The self-recovery region has an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. • The probability for the vacancy migration was closely assosiated with the E{sub m} and the working temperature. - Abstract: The point defects behavior becomes one of the most basic issues under the challenge of fusion environment. The recovery mechanisms of Frenkel pair defects and the self-diffusion coefficient of mono-vacancy in bulk bcc tungsten were researched by the first principle calculations. The calculation of migration energy curves for <111> SIAs indicated that the process of the Frenkel pair recovery had a close correlation with the “I–V” distance, and the migration barrier energies E{sub m} was within a limit range of 1.86–2.08 eV. It was found that the self-recovery region had an ellipsoid profile with the semiminor axis of 2.7 Å and the semimajor axis of 5.5 Å. The self-diffusion coefficients of the mono-vacancy were calculated and the results showed that the probability for the vacancy migration was not only associated with the E{sub m} but also the temperature being challenged.

Ab initio study of native defects in SnO under strain

KAUST Repository

Bianchi Granato, Danilo

2014-04-01

Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behaviour of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are less stable under tension and more stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge states. It turns out that the most stable defect under compression is the +1 charged O vacancy in an Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from a p-type into either an n-type or an undoped semiconductor. Copyright © EPLA, 2014.

Improving surface and defect center chemistry of fluorescent nanodiamonds for imaging purposes--a review.

Science.gov (United States)

Nagl, Andreas; Hemelaar, Simon Robert; Schirhagl, Romana

2015-10-01

Diamonds are widely used for jewelry owing to their superior optical properties accounting for their fascinating beauty. Beyond the sparkle, diamond is highly investigated in materials science for its remarkable properties. Recently, fluorescent defects in diamond, particularly the negatively charged nitrogen-vacancy (NV(-)) center, have gained much attention: The NV(-) center emits stable, nonbleaching fluorescence, and thus could be utilized in biolabeling, as a light source, or as a Förster resonance energy transfer donor. Even more remarkable are its spin properties: with the fluorescence intensity of the NV(-) center reacting to the presence of small magnetic fields, it can be utilized as a sensor for magnetic fields as small as the field of a single electron spin. However, a reproducible defect and surface and defect chemistry are crucial to all applications. In this article we review methods for using nanodiamonds for different imaging purposes. The article covers (1) dispersion of particles, (2) surface cleaning, (3) particle size selection and reduction, (4) defect properties, and (5) functionalization and attachment to nanostructures, e.g., scanning probe microscopy tips.

Lubrication of dislocation glide in MgO by hydrous defects

Science.gov (United States)

Skelton, Richard; Walker, Andrew M.

2018-02-01

Water-related defects, principally in the form of protonated cation vacancies, are potentially able to weaken minerals under high-stress or low-temperature conditions by reducing the Peierls stress required to initiate dislocation glide. In this study, we use the Peierls-Nabarro (PN) model to determine the effect of protonated Mg vacancies on the 1/2{110} and 1/2{100} slip systems in MgO. This PN model is parameterized using generalized stacking fault energies calculated using plane-wave density functional theory, with and without protonated Mg vacancies present at the glide plane. It found that these defects increase dislocation core widths and reduce the Peierls stress over the entire pressure range 0-125 GPa. Furthermore, 1/2{110} slip is found to be more sensitive to the presence of protonated vacancies which increases in the pressure at which {100} becomes the easy glide plane for 1/2 screw dislocations. These results demonstrate, for a simple mineral system, that water-related defects can alter the deformation behavior of minerals in the glide-creep regime by reducing the stress required to move dislocations by glide. (Mg, Fe)O is the most anisotropic mineral in the Earth's lower mantle, so the differential sensitivity of the major slip systems in MgO to hydrous defects has potential implications for the interpretation of the seismic anisotropy in this region.

Surgical pathology report defects: a College of American Pathologists Q-Probes study of 73 institutions.

Science.gov (United States)

Volmar, Keith E; Idowu, Michael O; Hunt, Jennifer L; Souers, Rhona J; Meier, Frederick A; Nakhleh, Raouf E

2014-05-01

The rate of surgical pathology report defects is an indicator of quality and it affects clinician satisfaction. To establish benchmarks for defect rates and defect fractions through a large, multi-institutional prospective application of standard taxonomy. Participants in a 2011 Q-Probes study of the College of American Pathologists prospectively reviewed all surgical pathology reports that underwent changes to correct defects and reported details regarding the defects. Seventy-three institutions reported 1688 report defects discovered in 360,218 accessioned cases, for an aggregate defect rate of 4.7 per 1000 cases. Median institutional defect rate was 5.7 per 1000 (10th to 90th percentile range, 13.5-0.9). Defect rates were higher in institutions with a pathology training program (8.5 versus 5.0 per 1000, P = .01) and when a set percentage of cases were reviewed after sign-out (median, 6.7 versus 3.8 per 1000, P = .10). Defect types were as follows: 14.6% misinterpretations, 13.3% misidentifications, 13.7% specimen defects, and 58.4% other report defects. Overall, defects were most often detected by pathologists (47.4%), followed by clinicians (22.0%). Misinterpretations and specimen defects were most often detected by pathologists (73.5% and 82.7% respectively, P benchmarking data on report defects and defect fractions using standardized taxonomy.

Helium bubbles aggravated defects production in self-irradiated copper

Science.gov (United States)

Wu, FengChao; Zhu, YinBo; Wu, Qiang; Li, XinZhu; Wang, Pei; Wu, HengAn

2017-12-01

Under the environment of high radiation, materials used in fission and fusion reactors will internally accumulate numerous lattice defects and bubbles. With extensive studies focused on bubble resolution under irradiation, the mutually effects between helium bubbles and displacement cascades in irradiated materials remain unaddressed. Therefore, the defects production and microstructure evolution under self-irradiation events in vicinity of helium bubbles are investigated by preforming large scale molecular dynamics simulations in single-crystal copper. When subjected to displacement cascades, distinguished bubble resolution categories dependent on bubble size are observed. With the existence of bubbles, radiation damage is aggravated with the increasing bubble size, represented as the promotion of point defects and dislocations. The atomic mechanisms of heterogeneous dislocation structures are attributed to different helium-vacancy cluster modes, transforming from the resolved gas trapped with vacancies to the biased absorption of vacancies by the over-pressured bubble. In both cases, helium impedes the recombination of point defects, leading to the accelerated formation of interstitial loops. The results and insight obtained here might contribute to understand the underlying mechanism of transmutant solute on the long-term evolution of irradiated materials.

The defect chemistry of UO2 ± x from atomistic simulations

Science.gov (United States)

Cooper, M. W. D.; Murphy, S. T.; Andersson, D. A.

2018-06-01

Control of the defect chemistry in UO2 ± x is important for manipulating nuclear fuel properties and fuel performance. For example, the uranium vacancy concentration is critical for fission gas release and sintering, while all oxygen and uranium defects are known to strongly influence thermal conductivity. Here the point defect concentrations in thermal equilibrium are predicted using defect energies from density functional theory (DFT) and vibrational entropies calculated using empirical potentials. Electrons and holes have been treated in a similar fashion to other charged defects allowing for structural relaxation around the localized electronic defects. Predictions are made for the defect concentrations and non-stoichiometry of UO2 ± x as a function of oxygen partial pressure and temperature. If vibrational entropy is omitted, oxygen interstitials are predicted to be the dominant mechanism of excess oxygen accommodation over only a small temperature range (1265 K-1350 K), in contrast to experimental observation. Conversely, if vibrational entropy is included oxygen interstitials dominate from 1165 K to 1680 K (Busker potential) or from 1275 K to 1630 K (CRG potential). Below these temperature ranges, excess oxygen is predicted to be accommodated by uranium vacancies, while above them the system is hypo-stoichiometric with oxygen deficiency accommodated by oxygen vacancies. Our results are discussed in the context of oxygen clustering, formation of U4O9, and issues for fuel behavior. In particular, the variation of the uranium vacancy concentrations as a function of temperature and oxygen partial pressure will underpin future studies into fission gas diffusivity and broaden the understanding of UO2 ± x sintering.

A first-principles study of oxygen vacancy induced changes in structural, electronic and magnetic properties of La{sub 2/3}Sr{sub 1/3}MnO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Li, Jia [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Sun, Lizhong [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan, Hunan, 411105 (China); Shenai, Prathamesh M.; Wang, Junling [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Zheng, Hang [Department of Physics, Shanghai Jiao Tong University, 800 Dong Chuan Road, Shanghai, 200240 (China); Zhao, Yang, E-mail: YZhao@ntu.edu.sg [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore)

2015-11-15

We have systematically assessed the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La{sub 2/3}Sr{sub 1/3}MnO{sub 3} via first-principles calculations using the bare GGA as well as the GGA + U formalism. The on-site Coulombic repulsion parameter U for Mn 3d orbital in the latter has been determined by the linear response theory. It is revealed that the introduction of the vacancy defects causes prominent structural changes in the microenvironment of a defect including the distortions of MnO{sub 6} octahedra. In contrast to the general notion, the GGA + U formalism is found to yield significantly more prominent structural changes than the bare GGA method. The octahedral distortion leads to a strengthening or weakening of the hybridization between Mn 3d and O 2p orbitals depending upon an increase or decrease, respectively, in the Mn–O distances as compared to the pristine system. The magnetic moments of the Mn atoms located in three typical sites of the vacancy-containing supercell are all larger than those in the pristine system. This enhancement for the Mn atoms located in the first- and third-nearest neighboring MnO{sub 6} octahedra of the vacancy defect originates from the electron transfer from 4s/3p to 3d orbitals. On the other hand, for the Mn atom located in the first-nearest neighboring site of the vacancy it is attributed to the increased total number of electrons in 3d orbitals due to the absence of one Mn–O bond. Furthermore, we have characterized the O-vacancy defect as a hole-type defect that forms a negative charge center, attracting electrons. - Highlights: • GGA + U calculations reveal effect of O-vacancy on properties of La{sub 1−1/3}Sr{sub 1/3}MnO{sub 3.} • Value of U = 5.9 eV calculated for Mn 3d orbitals from the linear response theory. • O-vacancy causes prominent distortions of MnO{sub 6} octahedra. • Octahedral distortions modulate electronic and magnetic properties of LSMO. �

Positron annihilation study of defects in electron-irradiated single crystal zinc oxide

Science.gov (United States)

To, C. K.; Yang, B.; Beling, C. D.; Fung, S.; Ling, C. C.; Gong, M.

2011-01-01

Pressurized melt grown zinc oxide (ZnO) single crystals purchased from Cermet Inc. were irradiated by 2MeV electrons with fluence of 6x1017cm-2. Isochronal annealing from 100°C-800°C was performed on the crystals under argon and air ambience. Variable Energy Doppler Broadening Spectroscopy (VEDBS) was carried out on both the as-grown and the irradiated samples at each annealing step. The migration, agglomeration and annealing of grown-in and irradiated-introduced defects were studied. It was observed that the grown-in vacancy-type defects concentration decreased at 300°C and 600 °C. For the irradiated sample annealed in argon, the positron trapping vacancy-type defect concentration decreased at 300°C and 600°C. Further annealing the as-grown and irradiated samples in argon increased the S parameter further. For the irradiated sample annealed in air, the vacancy-type defect concentration decreases at 300°C and 700°C.

Positron annihilation study of defects in electron-irradiated single crystal zinc oxide

Energy Technology Data Exchange (ETDEWEB)

To, C K; Yang, B; Beling, C D; Fung, S; Ling, C C [Department of Physics, University of Hong Kong (Hong Kong); Gong, M, E-mail: sfung@hkucc.hku.h, E-mail: edwardto04@yahoo.com.h [Department of Physics, Sichuan University, Chengdu (China)

2011-01-01

Pressurized melt grown zinc oxide (ZnO) single crystals purchased from Cermet Inc. were irradiated by 2 MeV electrons with fluence of 6x10{sup 17}cm{sup -2}. Isochronal annealing from 100 deg. C - 800 deg. C was performed on the crystals under argon and air ambience. Variable Energy Doppler Broadening Spectroscopy (VEDBS) was carried out on both the as-grown and the irradiated samples at each annealing step. The migration, agglomeration and annealing of grown-in and irradiated-introduced defects were studied. It was observed that the grown-in vacancy-type defects concentration decreased at 300 deg. C and 600 deg. C. For the irradiated sample annealed in argon, the positron trapping vacancy-type defect concentration decreased at 300 deg. C and 600 deg. C. Further annealing the as-grown and irradiated samples in argon increased the S parameter further. For the irradiated sample annealed in air, the vacancy-type defect concentration decreases at 300 deg. C and 700 deg. C.

Positron annihilation study of defects in electron-irradiated single crystal zinc oxide

International Nuclear Information System (INIS)

To, C K; Yang, B; Beling, C D; Fung, S; Ling, C C; Gong, M

2011-01-01

Pressurized melt grown zinc oxide (ZnO) single crystals purchased from Cermet Inc. were irradiated by 2 MeV electrons with fluence of 6x10 17 cm -2 . Isochronal annealing from 100 deg. C - 800 deg. C was performed on the crystals under argon and air ambience. Variable Energy Doppler Broadening Spectroscopy (VEDBS) was carried out on both the as-grown and the irradiated samples at each annealing step. The migration, agglomeration and annealing of grown-in and irradiated-introduced defects were studied. It was observed that the grown-in vacancy-type defects concentration decreased at 300 deg. C and 600 deg. C. For the irradiated sample annealed in argon, the positron trapping vacancy-type defect concentration decreased at 300 deg. C and 600 deg. C. Further annealing the as-grown and irradiated samples in argon increased the S parameter further. For the irradiated sample annealed in air, the vacancy-type defect concentration decreases at 300 deg. C and 700 deg. C.

Study of defects, radiation damage and implanted gases in solids by field-ion and atom-probe microscopy

International Nuclear Information System (INIS)

Seidman, D.N.; Amano, J.; Wagner, A.

1980-10-01

The ability of the field-ion microscope to image individual atoms has been applied, at Cornell University, to the study of fundamental properties of point defects in irradiated or quenched metals. The capability of the atom probe field-ion microscope to determine the chemistry - that is, the mass-to-charge ratio - of a single ion has been used to investigate the behavior of different implanted species in metals. A brief review is presented of: (1) the basic physical principles of the field-ion and atom-probe microscopes; (2) the many applications of these instruments to the study of defects and radiation damage in solids; and (3) the application of the atom-probe field-ion microscope to the study of the behavior of implanted 3 He and 4 He atoms in tungsten. The paper is heavily referenced so that the reader can pursue his specific research interests in detail

Stability of Pt{sub n} cluster on free/defective graphene: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Yang, G.M. [College of Physics, Changchun Normal University, Changchun 130032 (China); College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Fan, X.F., E-mail: xffan@jlu.edu.cn [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Shi, S.; Huang, H.H. [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: wtzheng@jlu.edu.cn [College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012 (China)

2017-01-15

Highlights: • The single-vacancy can enhance obviously the adsorption of Pt cluster on graphene. • Pt clusters on defected graphene prefer to adopt the close-packed model, except Pt{sub 13}. • The contact way of Pt{sub n} clusters on single-vacancy changes with the size increasing. - Abstract: With first-principles methods, we investigate the stability of isolated Pt{sub n} clusters from Sutton-Chen model and close-packed model, and their adsorption on defected graphene. The single-vacancy in graphene is found to enhance obviously the adsorption energy of Pt cluster on graphene due to the introduction of localized states near Fermi level. It is found that the close-packed model is more stable than Sutton-Chen model for the adsorption of Pt{sub n} cluster on single-vacancy graphene, except the magic number n = 13. The cluster Pt{sub 13} may be the richest one for small Pt clusters on defected graphene due to the strong adsorption on single-vacancy. The larger cluster adsorbed on defected graphene is predicted with the close-packed crystal structure. The charge is found to transfer from the Pt atom/cluster to graphene with the charge accumulation at the interface and the charge polarization on Pt cluster. The strong interaction between Pt cluster and single vacancy can anchor effectively the Pt nanoparticles on graphene and is also expected that the new states introduced near Fermi level can enhance the catalytic characteristic of Pt cluster.

Nitrotyrosine adsorption on defective graphene: A density functional theory study

Science.gov (United States)

Majidi, R.; Karami, A. R.

2015-06-01

We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

International Nuclear Information System (INIS)

Bang, Junhyeok; Zhang, S. B.; Kim, Youg-Sung; Park, C. H.; Gao, F.

2014-01-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (V Zn  − Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of V Zn compared to V O , more V Zn -abundant clusters are formed than V O -abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (V Zn  − Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to V O donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3.

Science.gov (United States)

Dong, Linpeng; Jia, Renxu; Xin, Bin; Peng, Bo; Zhang, Yuming

2017-01-09

The structural, electronic, and optical properties of β-Ga 2 O 3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga 2 O 3 are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga 2 O 3 films are deposited under different O 2 volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O 2 can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga 2 O 3 .

A theoretical investigation of defects in a boron nitride monolayer

International Nuclear Information System (INIS)

Azevedo, Sergio; Kaschny, J R; Castilho, Caio M C de; Mota, F de Brito

2007-01-01

We have investigated, using first-principles calculations, the energetic stability and structural properties of antisites, vacancies and substitutional carbon defects in a boron nitride monolayer. We have found that the incorporation of a carbon atom substituting for one boron atom, in an N-rich growth condition, or a nitrogen atom, in a B-rich medium, lowers the formation energy, as compared to antisites and vacancy defects. We also verify that defects, inducing an excess of nitrogen or boron, such as N B and B N , are more stable in its reverse atmosphere, i.e. N B is more stable in a B-rich growth medium, while B N is more stable in a N-rich condition. In addition we have found that the formation energy of a C N , in a N-rich medium, and C B in a B-rich medium, present formation energies comparable to those of the vacancies, V N and V B , respectively

Defects in alpha and gamma crystalline nylon6: A computational study

Directory of Open Access Journals (Sweden)

Saeid Arabnejad

2015-10-01

Full Text Available We present a comparative Density Functional Tight Binding study of structures, energetics, and vibrational properties of α and γ crystalline phases of nylon6 with different types of defects: single and double chain vacancies and interstitials. The defect formation energies are: for a single vacancy 0.66 and 0.64 kcal/mol per monomer, and for an interstitial strand 1.35 and 2.45 kcal/mol per monomer in the α and γ phases, respectively. The presence of defects does not materially influence the relative stability of the two phases, within the accuracy of the method. The inclusion of phononic contributions has a negligible effect. The calculations show that even if it were possible to synthesize the pure phases of nylon6, the defects will be easily induced at room temperature, because vacancy formation energies in both phases are of the order of kT at room temperature. The formation of interstitial defects, on the contrary, requires the energy equivalent to multiple kT values and is much less likely; it is also much less probable in the γ phase than in α. The vibration spectra do not show significant sensitivity to the presence of these defects.

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

International Nuclear Information System (INIS)

Verma, Kuldeep Chand; Kotnala, R.K.

2016-01-01

We reported long-range ferromagnetic interactions in La doped Zn 0.95 Fe 0.05 O nanoparticles that mediated through lattice defects or vacancies. Zn 0.92 Fe 0.05 La 0.03 O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La results into ZnO nanoparticles than nanorods that found in pure ZnO and Zn 0.95 Fe 0.05 O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn 0.95 Fe 0.05 O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn 0.92 Fe 0.05 La 0.03 O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping

Oxygen vacancies: The origin of n -type conductivity in ZnO

Science.gov (United States)

Liu, Lishu; Mei, Zengxia; Tang, Aihua; Azarov, Alexander; Kuznetsov, Andrej; Xue, Qi-Kun; Du, Xiaolong

2016-06-01

Oxygen vacancy (VO) is a common native point defect that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically, whether VO is mainly responsible for the n -type conductivity in ZnO has been still unsettled in the past 50 years. Here, we report on a study of oxygen self-diffusion by conceiving and growing oxygen-isotope ZnO heterostructures with delicately controlled chemical potential and Fermi level. The diffusion process is found to be predominantly mediated by VO. We further demonstrate that, in contrast to the general belief of their neutral attribute, the oxygen vacancies in ZnO are actually +2 charged and thus responsible for the unintentional n -type conductivity as well as the nonstoichiometry of ZnO. The methodology can be extended to study oxygen-related point defects and their energetics in other technologically important oxide materials.

Positron annihilation study of the interfacial defects in ZnO nanocrystals: Correlation with ferromagnetism

Science.gov (United States)

Wang, Dong; Chen, Z. Q.; Wang, D. D.; Qi, N.; Gong, J.; Cao, C. Y.; Tang, Z.

2010-01-01

High purity ZnO nanopowders were pressed into pellets and annealed in air between 100 and 1200 °C. The crystal quality and grain size of the ZnO nanocrystals were investigated by x-ray diffraction 2θ scans. Annealing induces an increase in the grain size from 25 to 165 nm with temperature increasing from 400 to 1200 °C. Scanning electron microscopy and high-resolution transmission electron microscopy observations also confirm the grain growth during annealing. Positron annihilation measurements reveal vacancy defects including Zn vacancies, vacancy clusters, and voids in the grain boundary region. The voids show an easy recovery after annealing at 100-700 °C. However, Zn vacancies and vacancy clusters observed by positrons remain unchanged after annealing at temperatures below 500 °C and begin to recover at higher temperatures. After annealing at temperatures higher than 1000 °C, no positron trapping by the interfacial defects can be observed. Raman spectroscopy studies confirm the recovery of lattice disorder after annealing. Hysteresis loops are observed for the 100 and 400 °C annealed samples, which indicate ferromagnetism in ZnO nanocrystals. However, the ferromagnetism disappears after annealing above 700 °C, suggesting that it might originate from the surface defects such as Zn vacancies.

Study of indium-defect interactions in diamond using 2-D CEEC

CERN Document Server

Storbeck, E J; Wahl, U; Connell, S H; Sellschop, J P Friedel

2000-01-01

Channeling has, since its inception, proven to be a valuable tool in locating the geometric position of atoms in the crystal lattice. Allied with powerful theoretical models, it can yield detailed information on the positions that these impurities occupy. $^{111}$In, a radioactive isotope with a conveniently short half-life, is an often-used probe of heavy-atom doping of materials. Previous work has centred on the lattice location of $^{111}$In implanted in type IIa diamond. Theoretical calculations on this `pure' system have also recently been made. We have performed the first studies of $^{111}$In implanted into various carefully selected, defect-rich diamond systems and obtained fractions for the sites occupied. The defect systems investigated include nitrogen in various configurations, boron, hydrogen and vacancies. The use of two-dimensional conversion-electron emission channeling (CEEC) has enabled the system to be studied in greater detail than with conventional one-dimensional CEEC. Coupled with the a...

Oxygen vacancies at the spinel/perovskite γ-Al{sub 2}O{sub 3}/SrTiO{sub 3} heterointerface probed by resonant photoelectron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Schuetz, Philipp; Pfaff, Florian; Zapf, Michael; Gabel, Judith; Dudy, Lenart; Berner, Goetz; Sing, Michael; Claessen, Ralph [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Chen, Yunzhong; Pryds, Nini [Department of Energy Conversion and Storage, Technical University of Denmark, Risoe (Denmark); Schlueter, Christoph; Lee, Tien-Lin [Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot (United Kingdom)

2016-07-01

The spinel/perovskite heterointerface between the band insulators γ-Al{sub 2}O{sub 3} and SrTiO{sub 3} hosts a two-dimensional electron system (2DES) with exceptionally high electron mobility. Soft x-ray resonant photoelectron spectroscopy at the Ti L absorption edge is used to probe the Ti 3d derived interface states. Marked differences in the resonance behavior are found for the SrTiO{sub 3} valence band and the different interface states, which are observed in the band gap of SrTiO{sub 3}. A comparison to X-ray absorption spectra of Ti 3d{sup 0} and Ti 3d{sup 1} systems reveals the presence of different types of electronic states with Ti 3d character, i.e., oxygen vacancy induced, trapped in-gap states and itinerant states contributing to the 2DES. Exposure to low doses of oxygen during irradiation allows for the reversible manipulation of the oxygen stoichiometry, thus revealing the presence of an oxygen vacancy-induced state, which is characteristic for this spinel/perovskite interface.

Defect engineering of the electronic transport through cuprous oxide interlayers

KAUST Repository

Fadlallah, Mohamed M.

2016-06-03

The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

Vacancy-induced ferromagnetism in ZnO probed by spin-polarized positron annihilation spectroscopy

Science.gov (United States)

Maekawa, Masaki; Abe, Hiroshi; Miyashita, Atsumi; Sakai, Seiji; Yamamoto, Shunya; Kawasuso, Atsuo

2017-04-01

We investigated the ferromagnetism of ZnO induced by oxygen implantation by using spin-polarized positron annihilation spectroscopy together with magnetization measurements. The magnetization measurements showed the appearance of ferromagnetism after oxygen implantation and its disappearance during post-implantation annealing at temperatures above 573 K. The Doppler broadening of annihilation radiation (DBAR) spectrum showed asymmetry upon field reversal after oxygen implantation. The obtained differential DBAR spectrum between positive and negative magnetic fields was well-explained with a theoretical calculation considering zinc vacancies. The disappearance of the field-reversal asymmetry of the DBAR spectrum as a result of annealing agreed with the observations of ferromagnetism by magnetization measurements. These results suggest the radiation-induced zinc vacancies to be the source of the observed ferromagnetism of ZnO.

Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2

Science.gov (United States)

Perevalov, T. V.

2018-03-01

Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

Contributions of oxygen vacancies and titanium interstitials to band-gap states of reduced titania

Science.gov (United States)

Li, Jingfeng; Lazzari, Rémi; Chenot, Stéphane; Jupille, Jacques

2018-01-01

The spectroscopic fingerprints of the point defects of titanium dioxide remain highly controversial. Seemingly indisputable experiments lead to conflicting conclusions in which oxygen vacancies and titanium interstitials are alternately referred to as the primary origin of the Ti 3 d band-gap states. We report on experiments performed by electron energy loss spectroscopy whose key is the direct annealing of only the very surface of rutile TiO2(110 ) crystals and the simultaneous measurement of its temperature via the Bose-Einstein loss/gain ratio. By surface preparations involving reactions with oxygen and water vapor, in particular, under electron irradiation, vacancy- and interstitial-related band-gap states are singled out. Off-specular measurements reveal that both types of defects contribute to a unique charge distribution that peaks in subsurface layers with a common dispersive behavior.

Numerical solution of kinetics equation for point defects accumulation in metals under irradiation

International Nuclear Information System (INIS)

Aldzhambekova, G.T.; Iskakov, B.M.

1999-01-01

In the report the mathematical model, describing processes of generation and accumulation of defects in solids under irradiation is considered. The equations of this model take into account the velocity of Frenkel pairs generation, the mutual recombination of vacancies and the interstitials, as well as velocity of defects absorption by discharge channeling of vacancies and interstitials. By Runge-Kutta method the numerical solution of the model was carried out

Point defects in thorium nitride: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Pérez Daroca, D., E-mail: pdaroca@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA (Argentina)

2016-11-15

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.

Point defects in thorium nitride: A first-principles study

International Nuclear Information System (INIS)

Pérez Daroca, D.; Llois, A.M.; Mosca, H.O.

2016-01-01

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.

Nature of native defects in ZnO.

Science.gov (United States)

Selim, F A; Weber, M H; Solodovnikov, D; Lynn, K G

2007-08-24

This study revealed the nature of native defects and their roles in ZnO through positron annihilation and optical transmission measurements. It showed oxygen vacancies are the origin for the shift in the optical absorption band that causes the red or orange coloration. It also revealed experimental evidence that the donor nature of oxygen vacancy is approximately 0.7 eV. In addition, this work showed the Zn interstitial was not the donor in the as-grown ZnO and supported recent calculations that predicted hydrogen in an oxygen vacancy forms multicenter bonds and acts as a shallow donor.

Neutron cross sections for defect production by high-energy displacement cascades in copper

International Nuclear Information System (INIS)

Heinisch, H.L.; Mann, F.M.

1983-08-01

Defect production cross sections for copper have been devised, based on computer simulations of displacement cascades. One thousand cascades ranging in energy from 200 eV to 200 keV were generated with the MARLOWE computer code. The cascades were subjected to a semi-empirical cascade quenching procedure and to short-term annealing with the ALSOME computer code. Functions were fitted to the numbers of defects produced as a function of primary knock-on atom (PKA) damage energy for the following defect types: 1) the total number of point defects after quenching and after short-term annealing, 2) the numbers of free interstitials and free vacancies after shortterm annealing, and 3) the numbers and sizes of vacancy and interstitial clusters after shortterm annealing. In addition, a function describing the number of distinct damage regions (lobes) per cascade was fitted to results of a graphical analysis of the cascade configurations. The defect production functions have been folded into PKA spectra using the NJOY nuclear data processing code system with ENDF/B-V nuclear data to yield neutron cross sections for defect production in copper. The free vacancy cross section displays much less variation with neutron energy than the cross sections for damage energy or total point defects

Neutron cross sections for defect production by high energy displacement cascades in copper

International Nuclear Information System (INIS)

Heinisch, H.L.; Mann, F.M.

1984-01-01

Defect production cross sections for copper have been devised, based on computer simulations of displacement cascades. One thousand cascades ranging in energy from 200 eV to 200 keV were generated with the MARLOWE computer code. The cascades were subjected to a semi-empirical cascade quenching procedure and to short-term annealing with the ALSOME computer code. Functions were fitted to the numbers of defects produced as a function of primary knock-on atom (PKA) damage energy for the following defect types: 1) the total number of point defects after quenching and after short-term annealing, 2) the numbers of free interstitials and free vacancies after short-term annealing, and 3) the numbers and sizes of vacancy and interstitial clusters after short-term annealing. In addition, a function describing the number of distinct damage regions (lobes) per cascade was fitted to results of a graphical analysis of the cascade configurations. The defect production functions have been folded into PKA spectra using the NJOY nuclear data processing code system with ENDF/B-V nuclear data to yield neutron cross sections for defect production in copper. The free vacancy cross section displays much less variation with neutron energy than the cross sections for damage energy or total point defects. (orig.)

Defect studies in electron-irradiated ZnO and GaN

International Nuclear Information System (INIS)

Tuomisto, F.; Look, D.C.; Farlow, G.C.

2007-01-01

We present experimental results obtained with positron annihilation spectroscopy in room-temperature electron-irradiated n-type ZnO and GaN. The cation vacancies act as important compensating centers in 2 MeV electron-irradiated samples, even though their introduction rates are different by 2 orders of magnitude. In addition, negatively charged non-open volume defects that also compensate the n-type conductivity are produced together with the cation vacancies at similar introduction rates. The low introduction rates of compensating defects in ZnO demonstrate the radiation hardness of the material. Isochronal thermal annealings were performed to study the dynamics of the irradiation-induced defects. In 2 MeV electron-irradiated ZnO, all the defects introduced in the irradiation disappear already at 600 K, while 1100 K is needed in GaN. Several separate annealing stages of the defects are observed in both materials, the first at 400 K

Defect studies in electron-irradiated ZnO and GaN

Energy Technology Data Exchange (ETDEWEB)

Tuomisto, F. [Laboratory of Physics, Helsinki University of Technology, 02015 TKK Espoo (Finland)], E-mail: filip.tuomisto@tkk.fi; Look, D.C. [Semiconductor Research Center, Wright State University, Dayton, OH 45435 (United States); Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, OH 45433 (United States); Farlow, G.C. [Physics Department, Wright State University, Dayton, OH 45435 (United States)

2007-12-15

We present experimental results obtained with positron annihilation spectroscopy in room-temperature electron-irradiated n-type ZnO and GaN. The cation vacancies act as important compensating centers in 2 MeV electron-irradiated samples, even though their introduction rates are different by 2 orders of magnitude. In addition, negatively charged non-open volume defects that also compensate the n-type conductivity are produced together with the cation vacancies at similar introduction rates. The low introduction rates of compensating defects in ZnO demonstrate the radiation hardness of the material. Isochronal thermal annealings were performed to study the dynamics of the irradiation-induced defects. In 2 MeV electron-irradiated ZnO, all the defects introduced in the irradiation disappear already at 600 K, while 1100 K is needed in GaN. Several separate annealing stages of the defects are observed in both materials, the first at 400 K.

Computer programs for eddy-current defect studies

Energy Technology Data Exchange (ETDEWEB)

Pate, J. R.; Dodd, C. V. [Oak Ridge National Lab., TN (USA)

1990-06-01

Several computer programs to aid in the design of eddy-current tests and probes have been written. The programs, written in Fortran, deal in various ways with the response to defects exhibited by four types of probes: the pancake probe, the reflection probe, the circumferential boreside probe, and the circumferential encircling probe. Programs are included which calculate the impedance or voltage change in a coil due to a defect, which calculate and plot the defect sensitivity factor of a coil, and which invert calculated or experimental readings to obtain the size of a defect. The theory upon which the programs are based is the Burrows point defect theory, and thus the calculations of the programs will be more accurate for small defects. 6 refs., 21 figs.

Computer programs for eddy-current defect studies

International Nuclear Information System (INIS)

Pate, J.R.; Dodd, C.V.

1990-06-01

Several computer programs to aid in the design of eddy-current tests and probes have been written. The programs, written in Fortran, deal in various ways with the response to defects exhibited by four types of probes: the pancake probe, the reflection probe, the circumferential boreside probe, and the circumferential encircling probe. Programs are included which calculate the impedance or voltage change in a coil due to a defect, which calculate and plot the defect sensitivity factor of a coil, and which invert calculated or experimental readings to obtain the size of a defect. The theory upon which the programs are based is the Burrows point defect theory, and thus the calculations of the programs will be more accurate for small defects. 6 refs., 21 figs

Identifying open-volume defects in doped and undoped perovskite-type LaCoO3, PbTiO3, and BaTiO3

International Nuclear Information System (INIS)

Ghosh, Vinita J.; Nielsen, Bent; Friessnegg, Thomas

2000-01-01

Dopants, vacancies, and impurity-vacancy clusters have a substantial impact on the properties of perovskite-type metal oxides (general formula ABO 3 ). In order to determine synthesis and processing conditions that optimize the desirable properties of these materials a careful study of these defects is required. It is essential to identify the defects and to map the defect densities. Positron annihilation spectroscopy has often been used to identify vacancy-type defects. Calculations of the positron lifetime and Doppler-broadened profiles of the positron-electron annihilation radiation in undoped and doped LaCoO 3 , PbTiO 3 , and BaTiO 3 are reported, and compared with available experimental data. The results show that these positron techniques are excellent for studying open-volume defects, vacancy-impurity complexes, and for identifying the sublattice occupied by the dopants. (c) 2000 The American Physical Society

Diffusion Mechanisms and Lattice Locations of Thermal-Equilibrium Defects in Si-Ge Alloys

CERN Multimedia

Lyutovich, K; Touboltsev, V; Laitinen, P O; Strohm, A

2002-01-01

It is generally accepted that Ge and Si differ considerably with respect to intrinsic-point-defect-mediated diffusion. In Ge, the native point defects dominating under thermal-equilibium conditions at all solid-state temperatures accessible in diffusion experiments are vacancies, and therefore Ge self-diffusion is vacancy-controlled. In Si, by contrast, self-interstitials and vacancies co-exist in thermal equilibrium. Whereas in the most thoroughly investigated temperature regime above about 1000$^\\circ$C Si self-diffusion is self-interstitial-controlled, it is vacancy-controlled at lower temperatures. According to the scenario displayed above, self-diffusion in Si-Ge alloys is expected to change from an interstitialcy mechanism on the Si side to a vacancy mechanism on the Ge side. Therefore, $^{71}$Ge self-diffusion experiments in Si$_{1- \\it y}$Ge$_{\\it y}$ as a function of composition Y are highly interesting. In a first series of experiments the diffusion of Ge in 0.4 to 10 $\\mu$m thick, relaxed, low-disl...

The study of defects in metallic alloys by positron annihilation spectroscopy

International Nuclear Information System (INIS)

Romero, R.; Salgueiro, W.; Somoza, A.

1990-01-01

Positron annihilation spectroscopy (PAS) has become in a very useful non destructive testing to the study of condensed matter. Specially, in the last two decades, with the advent of solid state detectors and high-resolution time spectrometers. The basic information obtained with PAS in solid-state physics is on electronic structure in free defect materials. However, positron annihilation techniques (lifetime, angular correlation and Doppler broadening) have been succesfully applied to study crystal lattice defects with lower-than-average electron density, such as vacancies, small vacancy clusters, etc.. In this sense, information about: vacancy formation and migration energies, dislocations, grain boundaries, solid-solid phase transformation and radiation damage was obtained. In this work the application of the positron lifetime technique to study the thermal effects on a fine-grained superplastic Al-Ca-Zn alloy and the quenched-in defects in monocrystals of β Cu-Zn-Al alloy for several quenching temperatures is shown. (Author) [es

Phosphorous–vacancy–oxygen defects in silicon

KAUST Repository

Wang, Hao

2013-07-30

Electronic structure calculations employing the hybrid functional approach are used to gain fundamental insight in the interaction of phosphorous with oxygen interstitials and vacancies in silicon. It recently has been proposed, based on a binding energy analysis, that phosphorous–vacancy–oxygen defects may form. In the present study we investigate the stability of this defect as a function of the Fermi energy for the possible charge states. Spin polarization is found to be essential for the charge neutral defect.

Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions

International Nuclear Information System (INIS)

Burbery, N.J.; Das, R.; Ferguson, W.G.

2016-01-01

Grain boundaries (GBs) provide a source and/or a sink for crystal defects and store elastic energy due to the non-uniform atomic bonding structure of the GB core. GB structures are thermodynamically driven to transition to the lowest energy configuration possible; however to date there has been little evidence to explain why specific GB structures have a low energy state. Furthermore, there is little quantitative demonstration of the significance of physical and GB structure characteristics on the GB energy, thermal stability, and the effect of temporary local GB structure transformations on defect interactions. This paper evaluates the defect interactions and structure stability of multiple Σ5(310) GB structures in bi-crystals of pure aluminium, and systematically investigates the features at 0 K to characterise multiple metastable structures. Structure stability is evaluated by utilising unstable vacancy defects to initiate GB transformations, and using nudged elastic band simulations to quantify this with the activation energy. The emission of stable vacancy defects from the ‘stable’ and metastable grain boundaries is also evaluated in the same manner. A detailed analysis of dislocation nucleation at the atomistic scale demonstrates that local transformations of GB structure between stable and metastable intermediates can provide a mechanism to accommodate the generation of crystal defects. Kinetic (time-dependent) effects that compete with energetic driving forces for structural transformations of GBs are shown to cause a significant effect on the activation properties that may exceed the influence of GB potential energy. The results demonstrate that GB structural multiplicity can be associated with the generation and absorption of dislocations and vacancies. This paper demonstrates the suitability of atomistic simulations coupled with nudged elastic band simulations to evaluate fundamental thermodynamic properties of pure FCC metals. Overall, this paper

Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions

Energy Technology Data Exchange (ETDEWEB)

Burbery, N.J. [Department of Mechanical Engineering, University of Auckland, Auckland 1010 (New Zealand); Das, R., E-mail: r.das@auckland.ac.nz [Department of Mechanical Engineering, University of Auckland, Auckland 1010 (New Zealand); Ferguson, W.G. [Department of Chemical and Materials Engineering, University of Auckland, Auckland 1010 (New Zealand)

2016-08-15

Grain boundaries (GBs) provide a source and/or a sink for crystal defects and store elastic energy due to the non-uniform atomic bonding structure of the GB core. GB structures are thermodynamically driven to transition to the lowest energy configuration possible; however to date there has been little evidence to explain why specific GB structures have a low energy state. Furthermore, there is little quantitative demonstration of the significance of physical and GB structure characteristics on the GB energy, thermal stability, and the effect of temporary local GB structure transformations on defect interactions. This paper evaluates the defect interactions and structure stability of multiple Σ5(310) GB structures in bi-crystals of pure aluminium, and systematically investigates the features at 0 K to characterise multiple metastable structures. Structure stability is evaluated by utilising unstable vacancy defects to initiate GB transformations, and using nudged elastic band simulations to quantify this with the activation energy. The emission of stable vacancy defects from the ‘stable’ and metastable grain boundaries is also evaluated in the same manner. A detailed analysis of dislocation nucleation at the atomistic scale demonstrates that local transformations of GB structure between stable and metastable intermediates can provide a mechanism to accommodate the generation of crystal defects. Kinetic (time-dependent) effects that compete with energetic driving forces for structural transformations of GBs are shown to cause a significant effect on the activation properties that may exceed the influence of GB potential energy. The results demonstrate that GB structural multiplicity can be associated with the generation and absorption of dislocations and vacancies. This paper demonstrates the suitability of atomistic simulations coupled with nudged elastic band simulations to evaluate fundamental thermodynamic properties of pure FCC metals. Overall, this paper

Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study

Energy Technology Data Exchange (ETDEWEB)

Kida, Shogo; Yamamoto, Masaya; Kawata, Hiroaki; Hirai, Yoshihiko; Yasuda, Masaaki, E-mail: yasuda@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Tada, Kazuhiro [Department of Electrical and Control Systems Engineering, National Institute of Technology, Toyama College, Toyama 939-8630 (Japan)

2015-09-15

Molecular dynamics (MD) simulations are performed to study the correlation between electron irradiation defects and applied stress in graphene. The electron irradiation effect is introduced by the binary collision model in the MD simulation. By applying a tensile stress to graphene, the number of adatom-vacancy (AV) and Stone–Wales (SW) defects increase under electron irradiation, while the number of single-vacancy defects is not noticeably affected by the applied stress. Both the activation and formation energies of an AV defect and the activation energy of an SW defect decrease when a tensile stress is applied to graphene. Applying tensile stress also relaxes the compression stress associated with SW defect formation. These effects induced by the applied stress cause the increase in AV and SW defect formation under electron irradiation.

Young's modulus of defective graphene sheet from intrinsic thermal vibrations

International Nuclear Information System (INIS)

Thomas, Siby; Mrudul, M S; Ajith, K M; Valsakumar, M C

2016-01-01

Classical molecular dynamics simulations have been performed to establish a relation between thermally excited ripples and Young's modulus of defective graphene sheet within a range of temperatures. The presence of the out-of-plane intrinsic ripples stabilizes the graphene membranes and the mechanical stability is analyzed by means of thermal mean square vibration amplitude in the long wavelength regime. We observed that the presence of vacancy and Stone-Wales (SW) defects reduces the Young's modulus of graphene sheets. Graphene sheet with vacancy defects possess superior Young's modulus to that of a sheet with Stone-Wales defects. The obtained room temperature Young's modulus of pristine and defective graphene sheet is ∼ 1 TPa, which is comparable to the results of earlier experimental and atomistic simulation studies. (paper)

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

Energy Technology Data Exchange (ETDEWEB)

Bang, Junhyeok; Zhang, S. B., E-mail: zhangs9@rpi.edu, E-mail: kimyongsung@gmail.com [Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Kim, Youg-Sung, E-mail: zhangs9@rpi.edu, E-mail: kimyongsung@gmail.com [Korea Research Institute of Standards and Science, Daejeon 305-340 (Korea, Republic of); Department of Nano Science, University of Science and Technology, Daejeon 305-350 (Korea, Republic of); Park, C. H. [Research Center for Dielectric and Advanced Matter Physics, Pusan National University, Busan 609-735 (Korea, Republic of); Gao, F. [Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, Washington 99352 (United States)

2014-06-23

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (V{sub Zn} − Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of V{sub Zn} compared to V{sub O}, more V{sub Zn}-abundant clusters are formed than V{sub O}-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (V{sub Zn} − Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to V{sub O} donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Fast nanoscale addressability of nitrogen-vacancy spins via coupling to a dynamic ferromagnetic vortex

Science.gov (United States)

Wolf, M. S.; Badea, R.; Berezovsky, J.

2016-01-01

The core of a ferromagnetic vortex domain creates a strong, localized magnetic field, which can be manipulated on nanosecond timescales, providing a platform for addressing and controlling individual nitrogen-vacancy centre spins in diamond at room temperature, with nanometre-scale resolution. Here, we show that the ferromagnetic vortex can be driven into proximity with a nitrogen-vacancy defect using small applied magnetic fields, inducing significant nitrogen-vacancy spin splitting. We also find that the magnetic field gradient produced by the vortex is sufficient to address spins separated by nanometre-length scales. By applying a microwave-frequency magnetic field, we drive both the vortex and the nitrogen-vacancy spins, resulting in enhanced coherent rotation of the spin state. Finally, we demonstrate that by driving the vortex on fast timescales, sequential addressing and coherent manipulation of spins is possible on ∼100 ns timescales. PMID:27296550

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

Science.gov (United States)

Buckeridge, J.; Catlow, C. R. A.; Farrow, M. R.; Logsdail, A. J.; Scanlon, D. O.; Keal, T. W.; Sherwood, P.; Woodley, S. M.; Sokol, A. A.; Walsh, A.

2018-05-01

The source of n -type conductivity in undoped transparent conducting oxides has been a topic of debate for several decades. The point defect of most interest in this respect is the oxygen vacancy, but there are many conflicting reports on the shallow versus deep nature of its related electronic states. Here, using a hybrid quantum mechanical/molecular mechanical embedded cluster approach, we have computed formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides: In2O3 ,SnO2, and ZnO. We find that, in all three systems, oxygen vacancies form well-localized, compact donors. We demonstrate, however, that such compactness does not preclude the possibility of these states being shallow in nature, by considering the energetic balance between the vacancy binding electrons that are in localized orbitals or in effective-mass-like diffuse orbitals. Our results show that, thermodynamically, oxygen vacancies in bulk In2O3 introduce states above the conduction band minimum that contribute significantly to the observed conductivity properties of undoped samples. For ZnO and SnO2, the states are deep, and our calculated ionization energies agree well with thermochemical and optical experiments. Our computed equilibrium defect and carrier concentrations, however, demonstrate that these deep states may nevertheless lead to significant intrinsic n -type conductivity under reducing conditions at elevated temperatures. Our study indicates the importance of oxygen vacancies in relation to intrinsic carrier concentrations not only in In2O3 , but also in SnO2 and ZnO.

Excited-state lifetime measurement of silicon vacancy centers in diamond by single-photon frequency upconversion

Science.gov (United States)

Rong, Youying; Ma, Jianhui; Chen, Lingxiao; Liu, Yan; Siyushev, Petr; Wu, Botao; Pan, Haifeng; Jelezko, Fedor; Wu, E.; Zeng, Heping

2018-05-01

We report a method with high time resolution to measure the excited-state lifetime of silicon vacancy centers in bulk diamond avoiding timing jitter from the single-photon detectors. Frequency upconversion of the fluorescence emitted from silicon vacancy centers was achieved from 738 nm to 436 nm via sum frequency generation with a short pump pulse. The excited-state lifetime can be obtained by measuring the intensity of upconverted light while the pump delay changes. As a probe, a pump laser with pulse duration of 11 ps provided a high temporal resolution of the measurement. The lifetime extracted from the pump–probe curve was 0.755 ns, which was comparable to the timing jitter of the single-photon detectors.

Computer simulation of defect behavior under fusion irradiation environments

International Nuclear Information System (INIS)

Muroga, T.; Ishino, S.

1983-01-01

To simulate defect behavior under irradiation, three kinds of cascade-annealing calculations have been carried out in alpha-iron using the codes MARLOWE, DAIQUIRI and their modifications. They are (1) cascade-annealing calculation with different masses of projectile, (2) defect drifting near dislocations after cascade production and (3) cascade-overlap calculation. The defect survival ratio is found to increase as decreasing mass of the projectile both after athermal close-pair recombination and after thermal annealing. It is shown that at moderate temperatures vacancy clustering is enhanced near dislocations. Cascade-overlap is found to decrease the defect survivability. In addition, the role of helium in vacancy clustering has been calculated in aluminium lattices and its effect is found to depend strongly on temperature, interstitials and the mobility of small clusters. These results correspond well to the experimental data and will be helpful for correlating between fusion and simulation irradiations. (orig.)

The evolution of interaction between grain boundary and irradiation-induced point defects: Symmetric tilt GB in tungsten

Science.gov (United States)

Li, Hong; Qin, Yuan; Yang, Yingying; Yao, Man; Wang, Xudong; Xu, Haixuan; Phillpot, Simon R.

2018-03-01

Molecular dynamics method is used and scheme of calculational tests is designed. The atomic evolution view of the interaction between grain boundary (GB) and irradiation-induced point defects is given in six symmetric tilt GB structures of bcc tungsten with the energy of the primary knock-on atom (PKA) EPKA of 3 and 5 keV and the simulated temperature of 300 K. During the collision cascade with GB structure there are synergistic mechanisms to reduce the number of point defects: one is vacancies recombine with interstitials, and another is interstitials diffuse towards the GB with vacancies almost not move. The larger the ratio of the peak defect zone of the cascades overlaps with the GB region, the statistically relative smaller the number of surviving point defects in the grain interior (GI); and when the two almost do not overlap, vacancy-intensive area generally exists nearby GBs, and has a tendency to move toward GB with the increase of EPKA. In contrast, the distribution of interstitials is relatively uniform nearby GBs and is affected by the EPKA far less than the vacancy. The GB has a bias-absorption effect on the interstitials compared with vacancies. It shows that the number of surviving vacancies statistically has increasing trend with the increase of the distance between PKA and GB. While the number of surviving interstitials does not change much, and is less than the number of interstitials in the single crystal at the same conditions. The number of surviving vacancies in the GI is always larger than that of interstitials. The GB local extension after irradiation is observed for which the interstitials absorbed by the GB may be responsible. The designed scheme of calculational tests in the paper is completely applicable to the investigation of the interaction between other types of GBs and irradiation-induced point defects.

Microstructural evolution under high flux irradiation of dilute Fe-CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

International Nuclear Information System (INIS)

Vincent, E.; Becquart, C.S.; Domain, C.

2008-01-01

Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented

Microstructural evolution under high flux irradiation of dilute Fe CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

Science.gov (United States)

Vincent, E.; Becquart, C. S.; Domain, C.

2008-12-01

Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented.

A bond-order theory on the phonon scattering by vacancies in two-dimensional materials.

Science.gov (United States)

Xie, Guofeng; Shen, Yulu; Wei, Xiaolin; Yang, Liwen; Xiao, Huaping; Zhong, Jianxin; Zhang, Gang

2014-05-28

We theoretically investigate the phonon scattering by vacancies, including the impacts of missing mass and linkages (τ(V)(-1)) and the variation of the force constant of bonds associated with vacancies (τ(A)(-1)) by the bond-order-length-strength correlation mechanism. We find that in bulk crystals, the phonon scattering rate due to change of force constant τ(A)(-1) is about three orders of magnitude lower than that due to missing mass and linkages τ(V)(-1). In contrast to the negligible τ(A)(-1) in bulk materials, τ(A)(-1) in two-dimensional materials can be 3-10 folds larger than τ(V)(-1). Incorporating this phonon scattering mechanism to the Boltzmann transport equation derives that the thermal conductivity of vacancy defective graphene is severely reduced even for very low vacancy density. High-frequency phonon contribution to thermal conductivity reduces substantially. Our findings are helpful not only to understand the severe suppression of thermal conductivity by vacancies, but also to manipulate thermal conductivity in two-dimensional materials by phononic engineering.

Study of defects and radiation damage in solids by field-ion and atom-probe microscopy

International Nuclear Information System (INIS)

Seidman, D.N.

1982-01-01

An attempt is made to introduce the reader to the basic physical ideas involved in the field-ion and atom-probe field-ion microscope techniques, and to the applications of these techniques to the study of defects and radiation damage in solids. The final section discusses, in precise form, the application of the atom-probe field-ion microscope to the study of the behavior of implanted 3 He and 4 He atoms in tungsten. The paper is heavily referenced so that the reader can pursue his specific research interest in detail

Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged, and free excitons

Science.gov (United States)

Tongay, Sefaattin; Suh, Joonki; Ataca, Can; Fan, Wen; Luce, Alexander; Kang, Jeong Seuk; Liu, Jonathan; Ko, Changhyun; Raghunathanan, Rajamani; Zhou, Jian; Ogletree, Frank; Li, Jingbo; Grossman, Jeffrey C.; Wu, Junqiao

2013-01-01

Point defects in semiconductors can trap free charge carriers and localize excitons. The interaction between these defects and charge carriers becomes stronger at reduced dimensionalities, and is expected to greatly influence physical properties of the hosting material. We investigated effects of anion vacancies in monolayer transition metal dichalcogenides as two-dimensional (2D) semiconductors where the vacancies density is controlled by α-particle irradiation or thermal-annealing. We found a new, sub-bandgap emission peak as well as increase in overall photoluminescence intensity as a result of the vacancy generation. Interestingly, these effects are absent when measured in vacuum. We conclude that in opposite to conventional wisdom, optical quality at room temperature cannot be used as criteria to assess crystal quality of the 2D semiconductors. Our results not only shed light on defect and exciton physics of 2D semiconductors, but also offer a new route toward tailoring optical properties of 2D semiconductors by defect engineering. PMID:24029823

Stability of Ptn cluster on free/defective graphene: A first-principles study

Science.gov (United States)

Yang, G. M.; Fan, X. F.; Shi, S.; Huang, H. H.; Zheng, W. T.

2017-01-01

With first-principles methods, we investigate the stability of isolated Ptn clusters from Sutton-Chen model and close-packed model, and their adsorption on defected graphene. The single-vacancy in graphene is found to enhance obviously the adsorption energy of Pt cluster on graphene due to the introduction of localized states near Fermi level. It is found that the close-packed model is more stable than Sutton-Chen model for the adsorption of Ptn cluster on single-vacancy graphene, except the magic number n = 13. The cluster Pt13 may be the richest one for small Pt clusters on defected graphene due to the strong adsorption on single-vacancy. The larger cluster adsorbed on defected graphene is predicted with the close-packed crystal structure. The charge is found to transfer from the Pt atom/cluster to graphene with the charge accumulation at the interface and the charge polarization on Pt cluster. The strong interaction between Pt cluster and single vacancy can anchor effectively the Pt nanoparticles on graphene and is also expected that the new states introduced near Fermi level can enhance the catalytic characteristic of Pt cluster.

Effects of hydration and oxygen vacancy on CO2 adsorption and activation on beta-Ga2O3(100).

Science.gov (United States)

Pan, Yun-xiang; Liu, Chang-jun; Mei, Donghai; Ge, Qingfeng

2010-04-20

The effects of hydration and oxygen vacancy on CO(2) adsorption on the beta-Ga(2)O(3)(100) surface have been studied using density functional theory slab calculations. Adsorbed CO(2) is activated on the dry perfect beta-Ga(2)O(3)(100) surface, resulting in a carbonate species. This adsorption is slightly endothermic, with an adsorption energy of 0.07 eV. Water is preferably adsorbed molecularly on the dry perfect beta-Ga(2)O(3)(100) surface with an adsorption energy of -0.56 eV, producing a hydrated perfect beta-Ga(2)O(3)(100) surface. Adsorption of CO(2) on the hydrated surface as a carbonate species is also endothermic, with an adsorption energy of 0.14 eV, indicating a slightly repulsive interaction when H(2)O and CO(2) are coadsorbed. The carbonate species on the hydrated perfect surface can be protonated by the coadsorbed H(2)O to a bicarbonate species, making the CO(2) adsorption exothermic, with an adsorption energy of -0.13 eV. The effect of defects on CO(2) adsorption and activation has been examined by creating an oxygen vacancy on the dry beta-Ga(2)O(3)(100) surface. The formation of an oxygen vacancy is endothermic, by 0.34 eV, with respect to a free O(2) molecule in the gas phase. Presence of the oxygen vacancy promoted the adsorption and activation of CO(2). In the most stable CO(2) adsorption configuration on the dry defective beta-Ga(2)O(3)(100) surface with an oxygen vacancy, one of the oxygen atoms of the adsorbed CO(2) occupies the oxygen vacancy site, and the CO(2) adsorption energy is -0.31 eV. Water favors dissociative adsorption at the oxygen vacancy site on the defective surface. This process is spontaneous, with a reaction energy of -0.62 eV. These results indicate that, when water and CO(2) are present in the adsorption system simultaneously, water will compete with CO(2) for the oxygen vacancy sites and impact CO(2) adsorption and conversion negatively.

Quantum Properties of Dichroic Silicon Vacancies in Silicon Carbide

Science.gov (United States)

Nagy, Roland; Widmann, Matthias; Niethammer, Matthias; Dasari, Durga B. R.; Gerhardt, Ilja; Soykal, Öney O.; Radulaski, Marina; Ohshima, Takeshi; Vučković, Jelena; Son, Nguyen Tien; Ivanov, Ivan G.; Economou, Sophia E.; Bonato, Cristian; Lee, Sang-Yun; Wrachtrup, Jörg

2018-03-01

Although various defect centers have displayed promise as either quantum sensors, single photon emitters, or light-matter interfaces, the search for an ideal defect with multifunctional ability remains open. In this spirit, we study the dichroic silicon vacancies in silicon carbide that feature two well-distinguishable zero-phonon lines and analyze the quantum properties in their optical emission and spin control. We demonstrate that this center combines 40% optical emission into the zero-phonon lines showing the contrasting difference in optical properties with varying temperature and polarization, and a 100% increase in the fluorescence intensity upon the spin resonance, and long spin coherence time of their spin-3 /2 ground states up to 0.6 ms. These results single out this defect center as a promising system for spin-based quantum technologies.

On the conditions required for vacancy loop growth in irradiated metals and alloys

International Nuclear Information System (INIS)

Hayns, M.R.

1980-07-01

A simple theoretical model is investigated which allows the conditions under which vacancy dislocation loop growth is possible to be examined. This forms an extension of previous work in that bulk defect recombination is not ignored and the effects of vacancy thermal emission are included. Whilst the present work does not provide a kinetic model for vacancy loop growth it has been possible to examine the criteria required for stable growth in some detail. The effects of network dislocation density, temperature, damage rate, the influence of other critical sinks, notably voids and grain boundaries, and interstitial dislocation loops have been considered. The analogy with the growth conditions for cavities as voids is highlighted. A detailed comparison with experiment is not attempted as this is being considered separately. (author)

Correlation between ferromagnetism and defects in MgO nanocrystals studied by positron annihilation

International Nuclear Information System (INIS)

Wang, D.D.; Chen, Z.Q.; Li, C.Y.; Li, X.F.; Cao, C.Y.; Tang, Z.

2012-01-01

High purity MgO nanopowders were pressed into pellets and annealed in air from 100 to 1400 °C. Variation of the microstructures was investigated by X-ray diffraction and positron annihilation spectroscopy. Annealing induces an increase in the MgO grain size from 27 to 60 nm with temperature increasing up to 1400 °C. Positron annihilation measurements reveal vacancy defects including Mg vacancies, vacancy clusters, microvoids and large pores in the grain boundary region. Rapid recovery of Mg monovacancies and vacancy clusters was observed after annealing above 1200 °C. Room temperature ferromagnetism was observed for MgO nanocrystals annealed at 100, 700, and 1000 °C. However, after 1400 °C annealing, MgO nanocrystals turn into diamagnetic. Our results suggest that the room temperature ferromagnetism in MgO nanocrystals might originate from the interfacial defects.

Correlation between ferromagnetism and defects in MgO nanocrystals studied by positron annihilation

Science.gov (United States)

Wang, D. D.; Chen, Z. Q.; Li, C. Y.; Li, X. F.; Cao, C. Y.; Tang, Z.

2012-07-01

High purity MgO nanopowders were pressed into pellets and annealed in air from 100 to 1400 °C. Variation of the microstructures was investigated by X-ray diffraction and positron annihilation spectroscopy. Annealing induces an increase in the MgO grain size from 27 to 60 nm with temperature increasing up to 1400 °C. Positron annihilation measurements reveal vacancy defects including Mg vacancies, vacancy clusters, microvoids and large pores in the grain boundary region. Rapid recovery of Mg monovacancies and vacancy clusters was observed after annealing above 1200 °C. Room temperature ferromagnetism was observed for MgO nanocrystals annealed at 100, 700, and 1000 °C. However, after 1400 °C annealing, MgO nanocrystals turn into diamagnetic. Our results suggest that the room temperature ferromagnetism in MgO nanocrystals might originate from the interfacial defects.

Graphene defects induced by ion beam

Science.gov (United States)

Gawlik, Grzegorz; Ciepielewski, Paweł; Baranowski, Jacek; Jagielski, Jacek

2017-10-01

The CVD graphene deposited on the glass substrate was bombarded by molecular carbon ions C3+ C6+ hydrocarbon ions C3H4+ and atomic ions He+, C+, N+, Ar+, Kr+ Yb+. Size and density of ion induced defects were estimated from evolution of relative intensities of Raman lines D (∼1350 1/cm), G (∼1600 1/cm), and D‧ (∼1620 1/cm) with ion fluence. The efficiency of defect generation by atomic ions depend on ion mass and energy similarly as vacancy generation directly by ion predicted by SRIM simulations. However, efficiency of defect generation in graphene by molecular carbon ions is essentially higher than summarized efficiency of similar group of separate atomic carbon ions of the same energy that each carbon ion in a cluster. The evolution of the D/D‧ ratio of Raman lines intensities with ion fluence was observed. This effect may indicate evolution of defect nature from sp3-like at low fluence to a vacancy-like at high fluence. Observed ion graphene interactions suggest that the molecular ion interacts with graphene as single integrated object and should not be considered as a group of atomic ions with partial energy.

Deuterium trapping at vacancy clusters in electron/neutron-irradiated tungsten studied by positron annihilation spectroscopy

Science.gov (United States)

Toyama, T.; Ami, K.; Inoue, K.; Nagai, Y.; Sato, K.; Xu, Q.; Hatano, Y.

2018-02-01

Deuterium trapping at irradiation-induced defects in tungsten, a candidate material for plasma facing components in fusion reactors, was revealed by positron annihilation spectroscopy. Pure tungsten was electron-irradiated (8.5 MeV at ∼373 K and to a dose of ∼1 × 10-3 dpa) or neutron-irradiated (at 573 K to a dose of ∼0.3 dpa), followed by post-irradiation annealing at 573 K for 100 h in deuterium gas of ∼0.1 MPa. In both cases of electron- or neutron-irradiation, vacancy clusters were found by positron lifetime measurements. In addition, positron annihilation with deuterium electrons was demonstrated by coincidence Doppler broadening measurements, directly indicating deuterium trapping at vacancy-type defects. This is expected to cause significant increase in deuterium retention in irradiated-tungsten.

A comparative study on defect estimation using XPS and Raman spectroscopy in few layer nanographitic structures.

Science.gov (United States)

Ganesan, K; Ghosh, Subrata; Gopala Krishna, Nanda; Ilango, S; Kamruddin, M; Tyagi, A K

2016-08-10

Defects in planar and vertically oriented nanographitic structures (NGSs) synthesized by plasma enhanced chemical vapor deposition (PECVD) have been investigated using Raman and X-ray photoelectron spectroscopy. While Raman spectra reveal the dominance of vacancy and boundary type defects respectively in vertical and planar NGSs, XPS provides additional information on vacancy related defect peaks in the C 1s spectrum, which originate from non-conjugated carbon atoms in the hexagonal lattice. Although an excellent correlation prevails between these two techniques, our results show that estimation of surface defects by XPS is more accurate than Raman analysis. Nuances of these techniques are discussed in the context of assessing defects in nanographitic structures.

Controlled oxygen vacancy induced p-type conductivity in HfO{sub 2-x} thin films

Energy Technology Data Exchange (ETDEWEB)

Hildebrandt, Erwin; Kurian, Jose; Mueller, Mathis M.; Kleebe, Hans-Joachim; Alff, Lambert [Institute of Materials Science, Technische Universitaet Darmstadt, 64287 Darmstadt (Germany); Schroeder, Thomas [IHP, 15236 Frankfurt/Oder (Germany)

2011-09-12

We have synthesized highly oxygen deficient HfO{sub 2-x} thin films by controlled oxygen engineering using reactive molecular beam epitaxy. Above a threshold value of oxygen vacancies, p-type conductivity sets in with up to 6 times 10{sup 21} charge carriers per cm{sup 3}. At the same time, the band-gap is reduced continuously by more than 1 eV. We suggest an oxygen vacancy induced p-type defect band as origin of the observed behavior.

Optimizing the hydrogen storage in boron nitride nanotubes by defect engineering

Energy Technology Data Exchange (ETDEWEB)

Oezdogan, Kemal; Berber, Savas [Physics Department, Gebze Institute of Technology, Cayirova Kampusu, Gebze, 41400 Kocaeli (Turkey)

2009-06-15

We use ab initio density functional theory calculations to study the interaction of hydrogen with vacancies in boron nitride nanotubes to optimize the hydrogen storage capacity through defect engineering. The vacancies reconstruct by forming B-B and N-N bonds across the defect site, which are not as favorable as heteronuclear B-N bonds. Our total energy and structure optimization results indicate that the hydrogen cleaves these reconstructing bonds to form more stable atomic structures. The hydrogenated defects offer smaller charge densities that allow hydrogen molecule to pass through the nanotube wall for storing hydrogen inside the nanotubes. Our optimum reaction pathway search revealed that hydrogen molecules could indeed go through a hydrogenated defect site with relatively small energy barriers compared to the pristine nanotube wall. The calculated activation energies for different diameters suggest a preferential diameter range for optimum hydrogen storage in defective boron nitride nanotubes. (author)

Positron annihilation study of formation of Mg vacancy in MgO

International Nuclear Information System (INIS)

Mizuno, M.; Araki, H.; Shirai, Y.; Inoue, Y.; Sugita, K.; Mizoguchi, T.; Tanaka, I.; Adachi, H.

2004-01-01

We have investigated the formation of Mg vacancy induced by ultra-dilute trivalent impurities in MgO by a combination of positron annihilation measurement and theoretical calculations of positron lifetimes. The undoped MgO yields the shortest positron lifetime of 130 ps that is shorter than that of 166 ps previously reported using a single crystal sample. The positron lifetime of the doped samples increases with the increase of the Al or Ga dopant concentration and is saturated at around 170 ps. This result indicates that the previously reported value of 166 ps is ascribed to not the bulk but the vacancy state induced by impurities. The experimental bulk lifetime of 130 ps, which is obtained by employing trapping model, is well reproduced by the theoretical calculation using the semiconductor model. The calculated defect lifetime is about 20 ps longer than the experimental value. This may be due to the lattice relaxation around Mg vacancy associated with the trapping of positrons. (orig.)

Oxygen vacancies in oxides studied by annihilation of mono-energetic positrons

Energy Technology Data Exchange (ETDEWEB)

Hugenschmidt, Christoph; Pikart, Philip [ZWE FRM II, Technische Universitaet Muenchen, Lichtenbergstrasse 1, 85747 Garching (Germany); Physik-Department E21, Technische Universitaet Muenchen, James-Franck-Strasse, 85748 Garching (Germany); Schreckenbach, Klaus [Physik-Department E21, Technische Universitaet Muenchen, James-Franck-Strasse, 85748 Garching (Germany)

2009-07-01

Oxygen vacancies play a fundamental role for the material properties of various oxides, e.g. charge carrier density in high-Tc superconductors, magnetic properties of diluted magnetic semiconductors or paramagnetic properties of SiO{sub 2}. In this study, open volume defects in (metal) oxides are investigated by Doppler-broadening spectroscopy (DBS) of the positron annihilation. More detailed information about the chemical surrounding at the positron annihilation site is gained by additional coincident DBS experiments, where a signature of positrons annihilating with electrons from oxygen is observed. The mono-energetic positron beam at NEPOMUC was used which allows depth dependent measurements, and hence the investigation of thin oxide layers. Recent results for metallic oxides such as ZnO are presented and compared with various non-metallic oxides such as amorphous and crystalline SiO{sub 2}, oxygen terminated Si-surface, and ice. The role of neutral and charged oxygen vacancies and the application of the positron annihilation technique to study oxygen vacancies will be discussed.

Positron annihilation study of formation of Mg vacancy in MgO

Energy Technology Data Exchange (ETDEWEB)

Mizuno, M.; Araki, H.; Shirai, Y. [Science and Technology Center for Atoms, Molecules and Ions Control, Osaka Univ., Osaka (Japan); Inoue, Y.; Sugita, K. [Dept. of Materials Science and Engineering, Osaka Univ., Osaka (Japan); Mizoguchi, T.; Tanaka, I.; Adachi, H. [Dept. of Materials Science and Engineering, Kyoto Univ., Kyoto (Japan)

2004-07-01

We have investigated the formation of Mg vacancy induced by ultra-dilute trivalent impurities in MgO by a combination of positron annihilation measurement and theoretical calculations of positron lifetimes. The undoped MgO yields the shortest positron lifetime of 130 ps that is shorter than that of 166 ps previously reported using a single crystal sample. The positron lifetime of the doped samples increases with the increase of the Al or Ga dopant concentration and is saturated at around 170 ps. This result indicates that the previously reported value of 166 ps is ascribed to not the bulk but the vacancy state induced by impurities. The experimental bulk lifetime of 130 ps, which is obtained by employing trapping model, is well reproduced by the theoretical calculation using the semiconductor model. The calculated defect lifetime is about 20 ps longer than the experimental value. This may be due to the lattice relaxation around Mg vacancy associated with the trapping of positrons. (orig.)

Argon defect complexes in low energy Ar irradiated molybdenum

International Nuclear Information System (INIS)

Veen, A. van; Buters, W.T.M.; Kolk, G.J. van der; Caspers, L.M.; Armstrong, T.R.

1982-01-01

Thermal desorption spectrometry has been used to study the defects created in Mo irradiated along the direction with Ar ions ranging in energy from 0.1 to 2 keV. In addition to monitoring the release of the implanted Ar, additional information has been obtained by decoration of the defects with low energy helium and subsequent monitoring of the helium release. The studies show evidence that the Ar can be trapped in both substitutional sites and in a configuration in which the Ar is associated with vacancies (ArVsub(n), n >= 2). Most of the Ar implanted at high energy is released at approx. equal to 1500 K by thermal vacancy assisted diffusion. Argon trapped closer to the surface is released at lower temperatures via at least three different surface related release mechanisms. Additional results are presented on the interaction of self interstitial atoms (introduced by 100 eV Xe bombardment) with the Ar defects. Substitutional Ar is found to convert to interstitial Ar which seems to be mobile at room temperature. The Ar-vacancy complexes are found to be reduced to substitutional Ar. The results of atomistic calculations of the release mechanisms will also be presented. (orig.)

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Science.gov (United States)

Seo, Hosung; Ma, He; Govoni, Marco; Galli, Giulia

2017-12-01

The development of novel quantum bits is key to extending the scope of solid-state quantum-information science and technology. Using first-principles calculations, we propose that large metal ion-vacancy pairs are promising qubit candidates in two binary crystals: 4 H -SiC and w -AlN. In particular, we found that the formation of neutral Hf- and Zr-vacancy pairs is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond nitrogen-vacancy center and the SiC divacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. To support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting, and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

Defect studies in annealed ZnO by positron annihilation spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Sanyal, D; Roy, Tapatee Kundu; Chakrabarti, Mahuya; Dechoudhury, Siddhartha; Bhowmick, Debasis; Chakrabarti, Alok [Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Kolkata 700064 (India)

2008-01-30

Coincidence Doppler broadening of the positron annihilation technique has been employed to identify the defects in thermally annealed 'as-received' ZnO and thermally annealed ball-milled nanocrystalline ZnO. Results indicate that a significant amount of oxygen vacancy has been created in ZnO due to annealing at about 500 deg. C and above. The results also indicate that the Zn vacancy created during the ball milling process can be easily removed by annealing the sample at about 500 deg. C and above. The defect characterization has also been correlated with the magnetic properties of ZnO.

Defect studies in annealed ZnO by positron annihilation spectroscopy

International Nuclear Information System (INIS)

Sanyal, D; Roy, Tapatee Kundu; Chakrabarti, Mahuya; Dechoudhury, Siddhartha; Bhowmick, Debasis; Chakrabarti, Alok

2008-01-01

Coincidence Doppler broadening of the positron annihilation technique has been employed to identify the defects in thermally annealed 'as-received' ZnO and thermally annealed ball-milled nanocrystalline ZnO. Results indicate that a significant amount of oxygen vacancy has been created in ZnO due to annealing at about 500 deg. C and above. The results also indicate that the Zn vacancy created during the ball milling process can be easily removed by annealing the sample at about 500 deg. C and above. The defect characterization has also been correlated with the magnetic properties of ZnO

Double vacancy on BN layer: A natural trap for Hydrogen Molecule

International Nuclear Information System (INIS)

Arellano, J S

2015-01-01

A pair of vacancies, one of boron and other of nitrogen atom at a flat layer becomes a natural trap to capture a hydrogen molecule at the center of the cavity defined by the empty space left by the lack of a nitrogen and a boron atom at the perfect BN layer formed by 16 N atoms and 16 B atoms. The adsorption of the hydrogen molecule is compared with the equivalent graphene layer with a pair of carbon vacancies. The little increase in the BN cell parameter respect to the graphene cell parameter, besides the differences between N, B and C atoms helps to explain the easier adsorption on the defective BN layer

Modeling of punctual defects in UAL4 from the U-Al system: Combination of CALPHAD method with first principles calculation

International Nuclear Information System (INIS)

Kniznik, L; Alonso, P.R; Gargano, P.H; Rubiolo, G.H.

2012-01-01

We investigated the point defect structure of oI20 UAl 4 in order to study aluminum diffusion. We performed ab initio calculations within a pseudopotentials method implemented in the Vienna Ab initio Simulation Package (VASP) to obtain point defect formation energies: vacancies (V U and V A l ) and antisites (Al U and U A l). Using a statistical-thermodynamic model we calculated defects concentrations as function of temperature and deviation from stoichiometry. For stoichiometric UAl 4 antisites are the dominant thermal defects. In off-stoichiometric UAl 4 , antisites are the constitutional defects. For U-rich UAl 4 , the thermal defect is called Entre Ramas, where one antisite U atom is replaced by five Al vacancies. For Al-rich UAl 4 , the thermal defect is also an Entre Ramas, where four antisite Al atoms are replaced by five U vacancies. Our first principles results were used to model UAl 4 intermediate phase with a two sublattices Wagner-Schottky model. The Thermocalc data bases previously used were modified, including antisites and vacancies in both sublattices of the UAl 4 intermediate phase: (U,Al,VA) 0.2 : (Al,U,VA) 0.8 . We obtained a consistent thermodynamic database able to reproduce the entire U-Al equilibrium phase diagram (author)

Interaction between dangling bonds in vacancy-defects in silicon

International Nuclear Information System (INIS)

Caldas, M.J.; Fazzio, A.

1983-01-01

The 'defect-molecule' model in the simplest scheme (without configuration interaction) is reviewed and the concept of 'delocalized dangling-bonds' is explorated in the study of the interaction between the unsaturated hybrids of the mono and divacancy in silicon. The 'defect-molecule' hamiltonian is written in parametric form, and the parameters are extracted from full self-consistent calculations for both systems carried out through the MS-Xα molecular cluster model. (Author) [pt

Zirconium - ab initio modelling of point defects diffusion

International Nuclear Information System (INIS)

Gasca, Petrica

2010-01-01

Zirconium is the main element of the cladding found in pressurized water reactors, under an alloy form. Under irradiation, the cladding elongate significantly, phenomena attributed to the vacancy dislocation loops growth in the basal planes of the hexagonal compact structure. The understanding of the atomic scale mechanisms originating this process motivated this work. Using the ab initio atomic modeling technique we studied the structure and mobility of point defects in Zirconium. This led us to find four interstitial point defects with formation energies in an interval of 0.11 eV. The migration paths study allowed the discovery of activation energies, used as entry parameters for a kinetic Monte Carlo code. This code was developed for calculating the diffusion coefficient of the interstitial point defect. Our results suggest a migration parallel to the basal plane twice as fast as one parallel to the c direction, with an activation energy of 0.08 eV, independent of the direction. The vacancy diffusion coefficient, estimated with a two-jump model, is also anisotropic, with a faster process in the basal planes than perpendicular to them. Hydrogen influence on the vacancy dislocation loops nucleation was also studied, due to recent experimental observations of cladding growth acceleration in the presence of this element [fr

Defects and oxidation of group-III monochalcogenide monolayers

Science.gov (United States)

Guo, Yu; Zhou, Si; Bai, Yizhen; Zhao, Jijun

2017-09-01

Among various two-dimensional (2D) materials, monolayer group-III monochalcogenides (GaS, GaSe, InS, and InSe) stand out owing to their potential applications in microelectronics and optoelectronics. Devices made of these novel 2D materials are sensitive to environmental gases, especially O2 molecules. To address this critical issue, here we systematically investigate the oxidization behaviors of perfect and defective group-III monochalcogenide monolayers by first-principles calculations. The perfect monolayers show superior oxidation resistance with large barriers of 3.02-3.20 eV for the dissociation and chemisorption of O2 molecules. In contrast, the defective monolayers with single chalcogen vacancy are vulnerable to O2, showing small barriers of only 0.26-0.36 eV for the chemisorption of an O2 molecule. Interestingly, filling an O2 molecule to the chalcogen vacancy of group-III monochalcogenide monolayers could preserve the electronic band structure of the perfect system—the bandgaps are almost intact and the carrier effective masses are only moderately disturbed. On the other hand, the defective monolayers with single vacancies of group-III atoms carry local magnetic moments of 1-2 μB. These results help experimental design and synthesis of group-III monochalcogenides based 2D devices with high performance and stability.

First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused by oxygen vacancies in HfO2 high-K gate dielectric

International Nuclear Information System (INIS)

Mao, L.F.; Wang, Z.O.

2008-01-01

HfO 2 high-K gate dielectric has been used as a new gate dielectric in metal-oxide-semiconductor structures. First-principles simulations are used to study the effects of oxygen vacancies on the tunneling current through the oxide. A level which is nearly 1.25 eV from the bottom of the conduction band is introduced into the bandgap due to the oxygen vacancies. The tunneling current calculations show that the tunneling currents through the gate oxide with different defect density possess the typical characteristic of stress-induced leakage current. Further analysis shows that the location of oxygen vacancies will have a marked effect on the tunneling current. The largest increase in the tunneling current caused by oxygen vacancies comes about at the middle oxide field when defects are located at the middle of the oxide. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Simulations of defect spin qubits in piezoelectric semiconductors

Science.gov (United States)

Seo, Hosung

In recent years, remarkable advances have been reported in the development of defect spin qubits in semiconductors for solid-state quantum information science and quantum metrology. Promising spin qubits include the nitrogen-vacancy center in diamond, dopants in silicon, and the silicon vacancy and divacancy spins in silicon carbide. In this talk, I will highlight some of our recent efforts devoted to defect spin qubits in piezoelectric wide-gap semiconductors for potential applications in mechanical hybrid quantum systems. In particular, I will describe our recent combined theoretical and experimental study on remarkably robust quantum coherence found in the divancancy qubits in silicon carbide. We used a quantum bath model combined with a cluster expansion method to identify the microscopic mechanisms behind the unusually long coherence times of the divacancy spins in SiC. Our study indicates that developing spin qubits in complex crystals with multiple types of atom is a promising route to realize strongly coherent hybrid quantum systems. I will also discuss progress and challenges in computational design of new spin defects for use as qubits in piezoelectric crystals such as AlN and SiC, including a new defect design concept using large metal ion - vacancy complexes. Our first principles calculations include DFT computations using recently developed self-consistent hybrid density functional theory and large-scale many-body GW theory. This work was supported by the National Science Foundation (NSF) through the University of Chicago MRSEC under Award Number DMR-1420709.

Microstructural defects modeling in the Al-Mo system

International Nuclear Information System (INIS)

Pascuet, Maria I.; Fernandez, Julian R.; Monti, Ana M.

2006-01-01

In this work we have utilized computer simulation techniques to study microstructural defects, such as point defects and interfaces, in the Al-Mo alloy. Such alloy is taken as a model to study the Al(fcc)/U-Mo(bcc) interface. The EAM interatomic potential used has been fitted to the formation energy and lattice constant of the AlMo 3 intermetallic. Formation of vacancies for both components Al and Mo and anti-sites, Al Mo and Mo Al , as well as vacancy migration was studied in this structure. We found that the lowest energy defect complex that preserves stoichiometry is the antisite pair Al Mo +Mo Al , in correspondence with other intermetallics of the same structure. Our results also suggest that the structure of the Al(fcc)/Mo(bcc) interface is unstable, while that of the Al(fcc)/Al 5 Mo interface is stable, as observed experimentally. (author) [es

On the interplay of point defects and Cd in non-polar ZnCdO films

International Nuclear Information System (INIS)

Zubiaga, A.; Reurings, F.; Tuomisto, F.; Plazaola, F.; García, J. A.; Kuznetsov, A. Yu.; Egger, W.; Zúñiga-Pérez, J.; Muñoz-Sanjosé, V.

2013-01-01

Non-polar ZnCdO films, grown over m- and r-sapphire with a Cd concentration ranging between 0.8% and 5%, have been studied by means of slow positron annihilation spectroscopy (PAS) combined with chemical depth profiling by secondary ion mass spectroscopy and Rutherford back-scattering. Vacancy clusters and Zn vacancies with concentrations up to 10 17 cm −3 and 10 18 cm −3 , respectively, have been measured inside the films. Secondary ion mass spectroscopy results show that most Cd stays inside the ZnCdO film but the diffused atoms can penetrate up to 1.3 μm inside the ZnO buffer. PAS results give an insight to the structure of the meta-stable ZnCdO above the thermodynamical solubility limit of 2%. A correlation between the concentration of vacancy clusters and Cd has been measured. The concentration of Zn vacancies is one order of magnitude larger than in as-grown non-polar ZnO films and the vacancy cluster are, at least partly, created by the aggregation of smaller Zn vacancy related defects. The Zn vacancy related defects and the vacancy clusters accumulate around the Cd atoms as a way to release the strain induced by the substitutional Cd Zn in the ZnO crystal.

On the interplay of point defects and Cd in non-polar ZnCdO films