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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 77, 195203 (2008) , “Creation and identification of the two spin states of dicarbon antisite defects in 4H-SiC”, J. W. Steeds, W. Sullivan, S. A. Furkert, G. A. Evans, P. J. WellmannThis paper deals with the positive identification by low-temperature photoluminescence microspectroscopy of the two spin states of the dicarbon antisites in 4H-SiC. The defects are created by high-dose electron irradiation at room temperature or by subsequent exposure to intense 325 nm radiation at... (Read more)
- 3. Phys. Rev. B 77, 085120 (2008) , “Identification of the carbon antisite in SiC: EPR of 13C enriched crystals”, Pavel G. Baranov, Ivan V. Ilyin, Alexandra A. Soltamova, and Eugene N. MokhovAn electron paramagnetic resonance spectrum with axial symmetry along c axis, spin S=1/2 and strong hyperfine interaction with one carbon atom has been observed in neutron-irradiated and annealed 6H-SiC, 13C isotope enriched. The 13C concentration was... (Read more)
- 4. 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
- 5. Phys. Rev. B 75, 245202 (2007) , “Identification of positively charged carbon antisite-vacancy pairs in 4H-SiC”, T. Umeda, J. Ishoya, T. Ohshima, N. Morishita, H. Itoh, and A. GaliAn antisite-vacancy pair and a monovacancy are a set of fundamental stable and/or metastable defects in compound semiconductors. Theory predicted that carbon antisite-vacancy pairs would be much more stable in p-type SiC than silicon vacancies and that they would be a common defect. However,... (Read more)
- 6. 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)
- 7. 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)
- 8. 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
- 9. Phys. Rev. B 71, 193204 (2005) , “Angular correlation of annihilation radiation associated with vacancy defects in electron-irradiated 6H-SiC”, A. Kawasuso, T. Chiba, T. HiguchiElectron-positron momentum distributions associated with vacancy defects in 6H-SiC after irradiation with 2-MeV electrons and annealing at 1000 °C have been studied using angular correlation of annihilation radiation measurements. It was confirmed that the above vacancy defects have... (Read more)
- 10. Phys. Rev. B 71, 035213 (2005) , “Possibility for the electrical activation of the carbon antisite by hydrogen in SiC”, A. Gali, P. Deák, N. T. Son, and E. JanzénCalculations predict the carbon antisite to be the most abundant intrinsic defect in silicon carbide in a wide range of doping. The isolated carbon antisite is, however, optically and electronically inactive, therefore, difficult to observe by usual experimental techniques. However, CSi... (Read more)
- 11. Phys. Rev. B 70, 245204 (2004) , “Silicon vacancy annealing and DI luminescence in 6H-SiC”, M. V. B. Pinheiro, E. Rauls, U. Gerstmann, S. Greulich-Weber, H. Overhof, and J.-M. SpaethCombining electron paramagnetic resonance measurements with ab initio calculations, we identify the VCCSi(SiCCSi) complex as a second annealing product of the silicon vacancy via an analysis of resolved carbon hyperfine interactions and of... (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, 205207 (2004) , “Hydrogen-related photoluminescent centers in SiC”, D. Prezzi, T. A. G. Eberlein, R. Jones, B. Hourahine, P. R. Briddon, S. ÖbergLocal density functional calculations are used to investigate models of the center responsible for a prominent set of luminescent lines with zero-phonon lines around 3.15 eV in hydrogen rich 4H-SiC and previously attributed to VSi-H. We find that the electronic structure of... (Read more)
- 14. Phys. Rev. B 70, 201204(R) (2004) , “Annealing of vacancy-related defects in semi-insulating SiC”, U. Gerstmann, E. Rauls, and H. OverhofThe annealing of P6/P7 centers (VCCSi pairs) in the presence of carbon vacancies in high concentrations typical for semi-insulating (SI) silicon carbide (SiC) is studied theoretically. The calculated hyperfine parameters support the suggestion of a negatively... (Read more)
- 15. Phys. Rev. B 70, 085202 (2004) , “Reassignment of phosphorus-related donors in SiC”, E. Rauls, M. V. B. Pinheiro, S. Greulich-Weber, and U. GerstmannCombining efficient density-functional based tight-binding molecular dynamics with ab initio calculations, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the... (Read more)
- 16. Phys. Rev. B 69, 045322 (2004) , “Carbon antisite clusters in SiC: A possible pathway to the DII center”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe photoluminescence center DII is a persistent intrinsic defect which is common in all SiC polytypes. Its fingerprints are the characteristic phonon replicas in luminescence spectra. We perform ab initio calculations of vibrational spectra for various defect complexes and... (Read more)
- 17. Phys. Rev. B 68, 205201 (2003) , “Ab initio study of the migration of intrinsic defects in 3C-SiC”, Michel Bockstedte, Alexander Mattausch, and Oleg PankratovThe diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally... (Read more)
- 18. Phys. Rev. B 68, 155208 (2003) , “Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC”, E. Rauls, Th. Frauenheim, A. Gali, P. DeákUsing the self-consistent-charge density-functional-based tight-binding (SCC-DFTB) method, we have investigated the migration of vacancies at high temperatures, taking into account the entropy contribution to the Gibbs free energy. We have found that the energy barrier for sublattice migration of... (Read more)
- 19. 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)
- 20. Phys. Rev. B 67, 193102 (2003) , “Signature of intrinsic defects in SiC: Ab initio calculations of hyperfine tensors”, Michel Bockstedte, Matthias Heid, and Oleg PankratovTo reveal the microscopic origin of the spin-resonance centers in 3C- and 4H-SiC, we perform first-principles calculations of the hyperfine tensors for vacancy-related defects and interstitials. The calculations for the silicon vacancy corroborates the earlier experimental identification. The... (Read more)
- 21. Phys. Rev. B 67, 155203 (2003) , “Correlation between the antisite pair and the DI center in SiC”, A. Gali, P. Deák, E. Rauls, N. T. Son, I. G. Ivanov, F. H. C. Carlsson, E. Janzén, and W. J. ChoykeThe DI low temperature photoluminescence center is a well-known defect stable up to 1700 °C annealing in SiC, still its structure is not yet known. Combining experimental and theoretical studies, in this paper we will show that the properties of an antisite pair can reproduce... (Read more)
- 22. Phys. Rev. B 66, 024106 (2002) , “Cascade overlap and amorphization in 3C-SiC: Defect accumulation, topological features, and disordering”, F. Gao and W. J. WeberMolecular dynamics (MD) simulations with a modified Tersoff potential have been used to investigate cascade overlap, damage accumulation, and amorphization processes in 3C-SiC over dose levels comparable to experimental conditions. A large number of 10 keV displacement cascades were randomly... (Read more)
- 23. Phys. Rev. B 65, 184108 (2002) , “Alphabet luminescence lines in 4H-SiC”, T. A. G. Eberlein, C. J. Fall, R. Jones, P. R. Briddon, S. ÖbergFirst-principles density functional calculations are used to investigate antisite pairs in 4H-SiC. We show that they are likely to be formed in close proximity under ionizing conditions, and they possess a donor level and thermal stability consistent with the series of 40 photoluminescent lines... (Read more)
- 24. J. Phys.: Condens. Matter 13, 6203-6231 (2001) , “Comprehensive ab initio study of properties of monovacancies and antisites in 4H-SiC”, L. Torpo, M. Marlo, T. E. M. Staab, R. M. NieminenWe present results of ab initio calculations for the electronic and atomic structures of monovacancies and antisite defects in 4H-SiC in all possible charge states. The calculations make use of a plane-wave pseudopotential method based on density-functional theory and the local spin-density... (Read more)
- 25. Phys. Rev. B 64, 245212 (2001) , “Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy-carbon antisite pair”, Th. Lingner, S. Greulich-Weber, J.-M. Spaeth, U. Gerstmann, E. Rauls, Z. Hajnal, Th. Frauenheim, H. OverhofWe investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing... (Read more)
- 26. Phys. Rev. B 64, 245208 (2001) , “Ab initio and empirical-potential studies of defect properties in 3C-SiC”, Fei Gao, Eric J. Bylaska, William J. Weber, L. René CorralesDensity functional theory (DFT) is used to study the formation and properties of native defects in 3C-SiC. Extensive calculations have been carried out to determine the formation of point defects and the stability of self-interstitials. Although there is good agreement in the formation of vacancies... (Read more)
- 27. J. Phys.: Condens. Matter 12, 3369 (2000) , “Local electronic structure around vacancies and vacancy-antisite complexes in ?-SiC”, G. Cubiotti, Yu. Kucherenko, A. Yaresko, A. Perlov, V. AntonovThe local electronic structure around vacancies and vacancy-antisite complexes in cubic SiC has been calculated by means of the LMTO (linear muffin-tin orbital) method and the supercell approach. In order to improve the description of the electronic structure near the energy gap, the... (Read more)
- 28. Mater. Sci. Eng. B 61-62, 593 (1999) , “Electronic structure of the anti-structure pair in 3C–SiC”, L. Torpo and R. M. NieminenWe have studied the anti-structure pair (adjacent carbon CSi and silicon SiC antisites) in 3C–SiC using the plane–wave pseudopotential method. We report results for the formation energies, the ionization levels and the geometry of the relaxed structures of the defect in all its... (Read more)
- 29. Proc. symp. on the degradation od electronic devices due to device operation as well as crystalline and process-induced defects 94-1, 221-234 (1994) , ECS (ISBN:1-56677-037-8) , “Spin dependent recombination in Si p-n junctions”, B. K. Meyer , P. Christmann , W. Stadler, H. Overhof, J.-M. Spaeth, S. Greulich-Weber, B. Stich
- 30. Phys. Rev. B 38, 12752(R) (1988) , “Formation energies, abundances, and the electronic structure of native defects in cubic SiC”, C. Wang, J. Bernholc, R. F. DavisThe relative abundance of native point defects in cubic SiC has been studied via ab initio calculations as a function of composition and the Fermi-level position. For Si-rich cubic SiC, the SiC antisite is the dominant defect in n-type material, while the carbon vacancy, which is a double... (Read more)
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