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- 1. Phys. Rev. B 77, 195204 (2008) , “Identification of antisite carbon split-interstitial defects in 4H-SiC”, J. W. Steeds, W. SullivanA rich variety of optical centers with high energy local vibrational modes has been found in electron-irradiated 4H-SiC in both the as-irradiated and annealed states. These energies have been measured and the annealing dependence of the optical centers has been investigated by low-temperature... (Read more)
- 2. Phys. Rev. B 75, 115418 (2007) , “Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study”, Oleg V. Yazyev, Ivano Tavernelli, Ursula Rothlisberger, and Lothar HelmUnderstanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the nonequilibrium processes of radiation damage in... (Read more)
- 3. Phys. Rev. B 75, 075202 (2007) , “Theoretical study of Li and Na as n-type dopants for diamond”, J. P. Goss and P. R. BriddonPhosphorus is the n-type dopant of choice for diamond, but results in a deep donor level and alternatives are being sought. One possibility is the incorporation of interstitial alkali metal impurities such as Li and Na. We present the results of density-functional calculations used to predict... (Read more)
- 4. Phys. Rev. B 75, 045211 (2007) , “Ab initio supercell calculations on aluminum-related defects in SiC”, A. Gali, T. Hornos, N. T. Son, E. Janzén, and W. J. ChoykeAb initio supercell calculations of the binding energies predict complex formation between aluminum and carbon interstitials in SiC. In high-energy implanted SiC aluminum acceptor can form very stable complexes with two carbon interstitials. We also show that carbon vacancy can be attached to... (Read more)
- 5. J. Appl. Phys. 100, 033523 (2006) , “The CiCs(SiI) defect in silicon: An infrared spectroscopy study”, M. S. Potsidi and C. A. LondosInfrared (IR) spectroscopy was employed for a thorough study of the CiCs(SiI) defect formed in neutron-irradiated carbon-doped Czochralski silicon material. Its IR signals at 987 and 993 cm1, as well as the thermal evolution of the... (Read more)
- 6. Phys. Rev. B 73, 245210 (2006) , “First-principles investigation of a bistable boron-oxygen interstitial pair in Si”, A. Carvalho, R. Jones, M. Sanati, S. K. Estreicher, J. Coutinho, and P. R. BriddonLocal density functional calculations are used to predict and compare the properties of the two distinct interstitial boron-interstitial oxygen (BiOi) complexes recently reported in the literature. The electronic and free energies, as well as the small... (Read more)
- 7. Phys. Rev. B 73, 161201(R) (2006) , “Thermally stable carbon-related centers in 6H-SiC: Photoluminescence spectra and microscopic models”, A. Mattausch, M. Bockstedte, O. Pankratov, J. W. Steeds, S. Furkert, J. M. Hayes, W. Sullivan, N. G. WrightRecent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C3)Si and the U photoluminescence center in 6H-SiC [Evans et al., Phys. Rev. B 66, 35204... (Read more)
- 8. Phys. Rev. B 73, 033204 (2006) , “Electrical characterization of metastable carbon clusters in SiC: A theoretical study”, A. Gali, N. T. Son, E. JanznFirst-principles calculations carried out in 3C- and 4H-SiC show that small metastable carbon clusters can be created in irradiated SiC. The metastable carbon clusters possess occupation levels in the p-type as well as in the n-type 4H-SiC. Depending on the... (Read more)
- 9. Phys. Rev. B 72, 045219 (2005) , “Fluorine in Si: Native-defect complexes and the supression of impurity diffusion”, Giorgia M. Lopez, Vincenzo Fiorentini, Giuliana Impellizzeri, Salvatore Mirabella, Enrico NapolitaniThe transient enhanced diffusion of acceptor impurities severely affects the realization of ultrahigh doping regions in miniaturized Si-based devices. Fluorine codoping has been found to suppress this transient diffusion, but the mechanism underlying this effect is not understood. It has been proposed that fluorine-impurity or fluorine–native-defect interactions may be responsible. Here we clarify this mechanism combining first-principles theoretical studies of fluorine in Si and purposely designed experiments on Si structures containing boron and fluorine. The central interaction mechanism is the preferential binding of fluorine to Si-vacancy dangling bonds and the consequent formation of vacancy-fluorine complexes. The latter effectively act as traps for the excess self-interstitials that would normally cause boron transient enhanced diffusion. Instead, fluorine-boron interactions are marginal and do not play any significant role. Our results are also consistent with other observations such as native-defect trapping and bubble formation. (Read more)
- 10. Phys. Rev. B 71, 115204 (2005) , “Electron Spin Resonance Study of Paramagnetic Centers in Neutron-Irradiated Heat-Treated Silicon”, D. Pierreux and A. StesmansElectron spin resonance (ESR) was used to study neutron-induced defects in silicon as functions of anneal temperature Tan. For Tan below 200 °C, the ESR response is dominated by the Si-P3 and Si-P6 spectra, as observed before. At Tan=200 ... (Read more)
- 11. Appl. Phys. Lett. 85, 1538 (2004) , “Observation of fluorine-vacancy complexes in silicon”, P. J. Simpson, Z. Jenei, P. Asoka-Kumar, R. R. Robison, M. E. LawWe show direct evidence, obtained by positron annihilation spectroscopy, for the complexing of fluorine with vacancies in silicon. Both float zone and Czochralski silicon wafers were implanted with 30 keV fluorine ions to a fluence of 2×1014 ions/cm2, and studied in the... (Read more)
- 12. Phys. Rev. B 70, 235211 (2004) , “Structure and vibrational spectra of carbon clusters in SiC”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe electronic, structural, and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C- and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g.,... (Read more)
- 13. Phys. Rev. B 70, 195344 (2004) , “Ab initio study of structural and electronic properties of planar defects in Si and SiC”, C. Raffy, J. Furthmüller, J.-M. Wagner, and F. BechstedtWe present ab initio calculations for internal interfaces in Si and SiC. Density-functional calculations within the local-density approximation and the pseudopotential-plane-wave approach are performed to understand the effect of such two-dimensional defects on the electronic properties. We... (Read more)
- 14. Phys. Rev. B 69, 235202 (2004) , “Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe annealing kinetics of mobile intrinsic defects in cubic SiC is investigated by an ab initio method based on density-functional theory. The interstitial-vacancy recombination, the diffusion of vacancies, and interstitials to defect sinks (e.g., surfaces or dislocations) as well as the... (Read more)
- 15. 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)
- 16. Phys. Rev. B 68, 125201 (2003) , “Aggregation of carbon interstitials in silicon carbide: A theoretical study”, A. Gali, P. Deák, P. Ordejón, N. T. Son, E. Janzén, and W. J. ChoykeAb initio supercell calculations have been carried out to investigate clusters of carbon interstitials in 3C- and 4H-SiC. Based on the calculated formation energies, the complex formation of carbon interstitials or their aggregation to carbon antisites is energetically favored... (Read more)
- 17. Phys. Rev. B 67, 205202 (2003) , “Formation and annealing of nitrogen-related complexes in SiC”, U. Gerstmann, E. Rauls, Th. Frauenheim, and H. OverhofWe propose a mechanism for the annealing of vacancy-related defects in SiC, based on ab initio total energy calculations. Our mechanism is based on the formation and migration of carbon and nitrogen split interstitials resulting in CSi(NC)n or... (Read more)
- 18. Phys. Rev. Lett. 90, 155901 (2003) , “Fluorine in Silicon: Diffusion, Trapping, and Precipitation”, X. D. Pi, C. P. Burrows, P. G. ColemanThe effect of vacancies on the behavior of F in crystalline Si has been elucidated experimentally for the first time. With positron annihilation spectroscopy and secondary ion mass spectroscopy, we find that F retards recombination between vacancies (V) and interstitials (I) because V and I trap F to form complexes. F diffuses in the V-rich region via a vacancy mechanism with an activation energy of 2.12±0.08 eV. After a long annealing time at 700ºC, F precipitates have been observed by cross-section transmission electron microscopy which are developed from the V-type defects around the implantation range and the I-type defects at the end of range. (Read more)
- 19. Phys. Rev. B 63, 245202 (2001) , “Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. Deák, J. E. Lowther, N. T. Son, E. Janzén, W. J. ChoykeBased on ab initio density-functional calculations in supercells of 3C-SiC, the stable configurations of hydrogen and dihydrogen defects have been established. The calculated formation energies are used to give semiquantitative estimates for the concentration of hydrogen in SiC after chemical vapor... (Read more)
- 20. Mater. Sci. Eng. B 71, 263 (2000) , “Comparison of Electronic Structure and Properties of Hydrogen-Associated and Thermal Double Donors in Silicon”, S. Zh. Tokmoldin, B. N. Mukashev, Kh. A. Abdullin, Yu. V. Gorelkinskii and B. PajotInfrared (IR) and electron paramagnetic resonance (EPR) studies of quenching-dependent hydrogen-related double donor (HDD) formed in proton-implanted n-Si and p-Si upon annealing above 300°C were carried out. IR data taken at liquid He and N2 reveal that quenching-dependent IR absorption lines... (Read more)
- 21. Phys. Rev. B 61, 1918 (2000) , “EPR investigation of manganese clusters in silicon”, J. Martin, J. Wedekind, H. Vollmer, and R. LabuschManganese centers were investigated in silicon specimens with initial doping concentrations between 1.5×1015 P cm-3 and 6×1015 B cm-3. All known Mn centers could be observed but the cluster Mni3Mni was missing in highly-boron-doped... (Read more)
- 22. J. Appl. Phys. 54, 179-183 (1983) , “The Mechanism of the Enhancement of Divacancy Production by Oxygen During Electron Irradiation of Silicon. II. Computer Modeling”, G. S. Oehrlein, I. Krafcsik, J. L. Lindström, A. E. Jaworowski, and J. W. CorbettNumerical tests of possible models for the oxygen dependence of the divacancy introduction rate in silicon electron irradiated at room temperature were performed on a computer. Only the model in which oxygen traps Si self-interstitials can reproduce all the experimental data. Our modeling results... (Read more)
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