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- 1. phys. stat. sol. (b) 245, 1298-1314 (2008) , “EPR identification of intrinsic defects in SiC”, J. Isoya, T. Umeda, N. Mizuochi, N. T. Son, E. Janzen, T. OhshimaThe structure determination of intrinsic defects in 4H-SiC, 6H-SiC, and 3C-SiC by means of EPR is based on measuring the angular dependence of the 29Si/13C hyperfine (HF) satellite lines, from which spin densities, sp-hybrid ratio, and p-orbital direction can be determined over... (Read more)Si SiC diamond| EPR Theory electron-irradiation thermal-meas./anneal-exp.| +1 -1 0(neutral) 1.0eV~ 13C 29Si C1h C3v Carbon Csi D2d EI5/6 HEI1 HEI9/10 P6/7 Silicon T1 Td Tv2a V1/2/3 Vc Vsi antisite dangling-bond mono(=1) motional-effect n-type p-type pair(=2) quartet semi-insulating spin-relaxation triplet vacancy .inp files: SiC/Baranov/Baranov_g.inp SiC/EI5_C1h/5.inp SiC/EI5_C3v/5.inp SiC/EI6_RT/6.inp SiC/HEI10/HEI10a.inp SiC/HEI10/HEI10b.inp SiC/HEI1_C1h/1.inp SiC/HEI9/HEI9a.inp SiC/HEI9/HEI9b.inp SiC/SI5_C1h/4.inp SiC/Ky2/Ky2.inp SiC/Tv2a/Main.INP SiC/Vsi-_II_4H/Main.INP SiC/Vsi-_II_6H/Main.INP SiC/Vsi-_I_4H/Main.INP SiC/Vsi-_I_6H/Main.INP | last update: Takahide Umeda
- 2. Phys. Rev. B 75, 115201 (2007) , “Atomistic modeling of the (a+c)-mixed dislocation core in wurtzite GaN”, I. Belabbas, A. Béré, J. Chen, S. Petit, M. Akli Belkhir, P. Ruterana, and G. NouetAn atomistic simulation of the threading (a+c)-mixed dislocation core in wurtzite GaN has been carried out. Starting from models generated in the framework of continuum elasticity theory, two core configurations are obtained independently by using an empirical potential and a... (Read more)
- 3. Phys. Rev. B 75, 113401 (2007) , “Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures”, R. L. Zhou, H. Y. He, and B. C. PanRealistic carbon nanotubes (CNTs) contain various structural defects by which the physical and chemical properties of the CNTs are significantly influenced. So, lowering the defect densities is of importance for the potential application of the CNTs. By performing tight-binding molecular dynamics... (Read more)
- 4. Phys. Rev. B 75, 085439 (2007) , “Real-space investigation of fast diffusion of hydrogen on Si(001) by a combination of nanosecond laser heating and STM”, C. H. Schwalb, M. Lawrenz, M. Dürr,, and U. HöferThe rearrangement of silicon dangling bonds induced by pulsed laser heating of monohydride-covered Si(001) surfaces has been studied by means of scanning tunneling microscopy (STM). The initial configurations, which were created by laser-induced thermal desorption, consist of isolated pairs of... (Read more)
- 5. Phys. Rev. B 75, 073409 (2007) , “Why thermal H2 molecules adsorb on SiC(001)-c(4×2) and not on SiC(001)-(3×2) at room temperature”, Xiangyang Peng, Peter Krüger, and Johannes PollmannIn a recent experiment, Derycke et al. have made the exciting observation that H2 molecules readily adsorb dissociatively on the c(4×2) but not on the 3×2 surface of SiC(001) at room temperature. To unravel this spectacular reactivity difference, we have investigated a... (Read more)
- 6. Appl. Phys. Lett. 88, 253504 (2006) , “Single silicon vacancy-oxygen complex defect and variable retention time phenomenon in dynamic random access memories”, T. Umeda, K. Okonogi, K. Ohyu, S. Tsukada, K. Hamada, S. Fujieda, and Y. MochizukiThe variable retention time phenomenon has recently been highlighted as an important issue in dynamic random access memory (DRAM) technology. Based on electrically detected magnetic resonance and simulation studies, we suggest that a single Si vacancy-oxygen complex defect is responsible for this... (Read more)
- 7. Appl. Phys. Lett. 88, 153518 (2006) , “Negative bias temperature instability mechanism: The role of molecular hydrogen”, Anand T. Krishnan, Srinivasan Chakravarthi, Paul Nicollian, Vijay Reddy, and Srikanth KrishnanThe role of dimerization of atomic hydrogen to give molecular hydrogen in determining negative bias temperature instability (NBTI) kinetics is explored analytically. The time dependency of NBTI involving molecular hydrogen was found to obey a power law with a slope of 1/6, as opposed to the 1/4... (Read more)
- 8. Phys. Rev. B 74, 205324 (2006) , “Surface smoothness of plasma-deposited amorphous silicon thin films: Surface diffusion of radical precursors and mechanism of Si incorporation”, Mayur S. Valipa, Tamas Bakos, and Dimitrios MaroudasWe present a detailed analysis of the fundamental atomic-scale processes that determine the surface smoothness of hydrogenated amorphous silicon (a-Si:H) thin films. The analysis is based on a synergistic combination of molecular-dynamics (MD) simulations of radical precursor migration on surfaces... (Read more)
- 9. Phys. Rev. Lett. 96, 55501 (2006) , “Divacancy in 4H-SiC”, N. T. Son, P. Carlsson, J. ul Hassan, E. Janzén, T. Umeda, J. Isoya, A. Gali, M. Bockstedte, N. Morishita, T. Ohshima, H. ItohElectron paramagnetic resonance and ab initio supercell calculations suggest that the P6/P7 centers, which were previously assigned to the photoexcited triplet states of the carbon vacancy-antisite pairs in the double positive charge state, are related to the triplet ground... (Read more)
- 10. Phys. Rev. Lett. 96, 145501 (2006) , “Identification of the Carbon Antisite-Vacancy Pair in 4H-SiC”, T. Umeda, N. T. Son, J. Isoya, E. Janzn, T. Ohshima, N. Morishita, H. Itoh, A. Gali, M. BockstedteThe metastability of vacancies was theoretically predicted for several compound semiconductors alongside their transformation into the antisite-vacancy pair counterpart; however, no experiment to date has unambiguously confirmed the existence of antisite-vacancy pairs. Using electron paramagnetic resonance and first principles calculations we identify the SI5 center as the carbon antisite-vacancy pair in the negative charge state (CSiVC-) in 4H-SiC. We suggest that this defect is a strong carrier-compensating center in n-type or high-purity semi-insulating SiC. (Read more)SiC| ENDOR EPR Theory electron-irradiation optical-spectroscopy thermal-meas./anneal-exp.| -1 -2 1.0eV~ 13C 29Si C1h C3v Carbon Csi EI5/6 HEI1 HEI5/6 Nitrogen P6/7 SI5 Silicon Vc antisite bistable/metastable dangling-bond n-type pair(=2) semi-insulating vacancy .inp files: SiC/SI5_C1h SiC/SI5_80K SiC/SI5_100K | last update: Takashi Fukushima
- 11. Phys. Rev. B 70, 235212 (2004) , “EPR and theoretical studies of positively charged carbon vacancy in 4H-SiC”, T. Umeda, J. Isoya, N. Morishita, T. Ohshima, T. Kamiya, A. Gali, P. Deák, N. T. Son, E. JanzénThe carbon vacancy is a dominant defect in 4H-SiC, and the "EI5" electron-paramagnetic-resonance (EPR) spectrum originates from positively charged carbon vacancies (VC+) at quasicubic sites. The observed state for EI5, however, has been attributed to a... (Read more)
- 12. Phys. Rev. Lett. 93, 245901 (2004) , “Ab Initio Calculations to Model Anomalous Fluorine Behavior”, Milan Diebel, Scott T. Dunhammplanted fluorine is observed to behave unusually in silicon, manifesting apparent uphill diffusion and reducing diffusion and enhancing activation of boron. In order to investigate fluorine behavior, we calculate the energy of fluorine defect structures in the framework of density functional theory. In addition to identifying the ground-state configuration and diffusion migration barrier of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found (FnVm). The decoration of vacancies and dangling silicon bonds by fluorine suggests that fluorine accumulates in vacancy-rich regions, which explains the fluorine redistribution behavior reported experimentally. (Read more)
- 13. Phys. Rev. Lett. 91, 136101 (2003) , “Ab initio Simulations of Homoepitaxial SiC Growth”, M. C. Righi, C. A. Pignedoli, R. Di Felice, C. M. Bertoni, A. CatellaniWe present first-principle calculations on the initial stages of SiC homoepitaxial growth on the SiC(111)(×) surface. We show that the nonstoichiometric reconstruction plays a relevant role in favoring the attainment of high-quality films. The motivation is twofold: On one hand, we... (Read more)
- 14. Appl. Phys. Lett. 81, 1818 (2002) , “Interface structures generated by negative-bias temperature instability in Si/SiO2 and Si/SiOxNy interfaces”, J. Ushio, T. Maruizumi, K. Kushida-AbdelghafarWe used a density functional method to investigate the mechanism of negative-bias temperature instability (NBTI) and resultant structural changes of Si/SiO2 and Si/SiOxNy interfaces. The reaction energies for the water- and hydrogen-originated... (Read more)
- 15. Phys. Rev. Lett. 88, 205502 (2002) , “Metastability of Amorphous Silicon from Silicon Network Rebonding”, R. Biswas, B. C. Pan, and Y. Y. YeWe propose a network rebonding model for light-induced metastability in amorphous silicon, involving bonding rearrangements of silicon and hydrogen atoms. Nonradiative recombination breaks weak silicon bonds and generates dangling bondfloating bond pairs, with very low activation energies. The... (Read more)
- 16. Phys. Rev. Lett. 86, 5522-5525 (2001) , “E' Centers in Amorphous SiO2 Revisited: A New Look at an Old Problem”, T. Uchino, M. Takahashi, T. YokoWe present theoretical evidence that the paramagnetic E? defect centers in amorphous silicon dioxide ( a-SiO2) do not have the same microscopic structures as those well-defined in the corresponding crystalline counterparts such as ?-quartz. We then present alternative models of... (Read more)
- 17. Physica B 308-310, 621 (2001) , “Positively charged carbon vacancy in 6H–SiC: EPR study”, V. Ya. Bratus, I. N. Makeeva, S. M. Okulov, T. L. Petrenko, T. T. Petrenko and H. J. von BardelebenThe low-temperature X-band EPR study of Ky1 and Ky2 centers assigned to positively charged carbon vacancy (VC+) in two quasicubic sites of 6H–SiC crystal is presented. The CS symmetry, spin S=1/2 and close coincidence of the g-tensor components have been revealed. The principal values of... (Read more)
- 18. Phys. Rev. B 61, 8393-8403 (2000) , “Dissociation Kinetics of Hydrogen-Passivated Pb Defects at the (111)Si/SiO2 Interface”, A. Stesmans.An electron-spin-resonance study has been carried out, both isothermally and isochronically, of the recovery under vacuum annealing from the hydrogen passivated state (symbolized as HPb) of paramagnetic Pb centers (Si3?Si) at the (111)Si/SiO2... (Read more)
- 19. Phys. Rev. Lett. 85, 2324-2327 (2000) , “Fast Diffusion of H and Creation of Dangling Bonds in Hydrogenated Amorphous Silicon Studied by in situ ESR”, U. K. Das, T. Yasuda, and S. YamasakiThe interaction of atomic hydrogen with a-Si:H films was studied by means of in situ ESR during H plasma treatment. H diffuses into the a-Si:H film and creates additional Si dangling bonds (âź1013 cm -2). We observed a high diffusion coefficient (>10-10 Â cm... (Read more)
- 20. phys. stat. sol. (b) 210, 13 (1999) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. FurthmĂźller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 21. Phys. Rev. B 34, 3610-3619 (1986) , “Dipolar interactions between dangling bonds at the (111) Si-SiO2 interface”, K. L. Brower, T. J. HeadleyIn this paper a computational model is developed which allows one to calculate the contribution to the Zeeman linewidth arising from magnetic dipole-dipole interactions between unpaired electrons in the dilute limit, which in our specific application correspond to dangling bonds (Pb... (Read more)
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