Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC

Schultz, Peter A.; Van Ginhoven, Renee M.; Edwards, Arthur H.

doi:10.1103/physrevb.103.195202

Title: Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC

Journal Article · Mon May 17 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.103.195202· OSTI ID:1784861

^[1]; Van Ginhoven, Renee M. ^[2];

^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Air Force Research Lab. (AFRL), Kirtland AFB, NM (United States)

Using the local moment counter charge (LMCC) method to accurately represent the asymptotic electrostatic boundary conditions within density functional theory supercell calculations, we present a comprehensive analysis of the atomic structure and energy levels of point defects in cubic silicon carbide (3C-SiC). Finding that the classical long-range dielectric screening outside the supercell induced by a charged defect is a significant contributor to the total energy. we describe and validate a modified Jost screening model to evaluate this polarization energy. This leads to bulk-converged defect levels in finite size supercells. With the LMCC boundary conditions and a standard Perdew-Burke-Ernzerhof (PBE) exchange correlation functional, the computed defect level spectrum exhibits no band gap problem: the range of defect levels spans ~2.4 eV, an effective defect band gap that agrees with the experimental band gap. Comparing with previous literature, our LMCC-PBE defect results are in consistent agreement with the hybrid-exchange functional results of Oda et al. [J. Chem. Phys. 139, 124707 (2013)] rather than their PBE results. The difference with their PBE results is attributed to their use of a conventional jellium approximation rather than the more rigorous LMCC approach for handling charged supercell boundary conditions. The difference between standard dft and hybrid functional results for defect levels lies not in a band gap problem but rather in solving a boundary condition problem. The LMCC-PBE entirely mitigates the effect of the band gap problem on defect levels. The more computationally economical PBE enables a systematic exploration of 3C-SiC defects, where, most notably, we find that the silicon vacancy undergoes Jahn-Teller-induced distortions from the previously assumed T_d symmetry, and that the divacancy, like the silicon vacancy, exhibits a site-shift bistability in p -type conditions.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1784861

Report Number(s):: SAND-2021-6127J; 696339; TRN: US2210235

Journal Information:: Physical Review B, Vol. 103, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (55)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations Schultz, Peter A. Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.125201	journal	March 2016
Diffusion and Electrolytic Conduction in Crystals (Ionic Semiconductors) Jost, W. The Journal of Chemical Physics, Vol. 1, Issue 7 https://doi.org/10.1063/1.1749319	journal	July 1933
THE FREE ENERGY OF SiC FROM ITS SOLUBILITY IN Fe AND FROM GAS—SOLID EQUILIBRIA WITH SiO ₂ , GRAPHITE, AND CO Rein, Richard H.; Chipman, John The Journal of Physical Chemistry, Vol. 67, Issue 4 https://doi.org/10.1021/j100798a029	journal	April 1963
Methodological aspects of the GW calculation of the carbon vacancy in 3C-SiC Bruneval, Fabien Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 277 https://doi.org/10.1016/j.nimb.2011.12.052	journal	April 2012
Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure Zywietz, A.; Furthmüller, J.; Bechstedt, F. Physical Review B, Vol. 59, Issue 23 https://doi.org/10.1103/PhysRevB.59.15166	journal	June 1999
Antisites in silicon carbide Torpo, L.; Pöykkö, S.; Nieminen, R. M. Physical Review B, Vol. 57, Issue 11 https://doi.org/10.1103/PhysRevB.57.6243	journal	March 1998
Local electrostatic moments and periodic boundary conditions Schultz, Peter A. Physical Review B, Vol. 60, Issue 3 https://doi.org/10.1103/PhysRevB.60.1551	journal	July 1999
Optically detected magnetic resonance studies of defects in electron-irradiated 3C SiC layers Son, N. T.; Sörman, E.; Chen, W. M. Physical Review B, Vol. 55, Issue 5 https://doi.org/10.1103/PhysRevB.55.2863	journal	February 1997
Elastic properties of β-SiC films by Brillouin light scattering Djemia, Philippe; Roussigné, Yves; Dirras, Guy F. Journal of Applied Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.1642281	journal	March 2004
Spin state of vacancies: From magnetic Jahn-Teller distortions to multiplets Zywietz, A.; Furthmüller, J.; Bechstedt, F. Physical Review B, Vol. 62, Issue 11 https://doi.org/10.1103/PhysRevB.62.6854	journal	September 2000
Detailed band structure for 3 C -, 2 H -, 4 H -, 6 H -SiC, and Si around the fundamental band gap Persson, C.; Lindefelt, U. Physical Review B, Vol. 54, Issue 15 https://doi.org/10.1103/PhysRevB.54.10257	journal	October 1996
The E 1– E 2 center in gallium arsenide is the divacancy Schultz, Peter A. Journal of Physics: Condensed Matter, Vol. 27, Issue 7 https://doi.org/10.1088/0953-8984/27/7/075801	journal	January 2015
Self-interstitials in 3C-SiC Lento, J. M.; Torpo, L.; Staab, T. E. M. Journal of Physics: Condensed Matter, Vol. 16, Issue 7 https://doi.org/10.1088/0953-8984/16/7/005	journal	February 2004
Silicon vacancy in SiC: A high-spin state defect Torpo, L.; Nieminen, R. M.; Laasonen, K. E. Applied Physics Letters, Vol. 74, Issue 2 https://doi.org/10.1063/1.123299	journal	January 1999
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Defects as qubits in $3 C −$ and $4 H − SiC$ Gordon, L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045208	journal	July 2015
Phonon Dispersion Curves by Raman Scattering in SiC, Polytypes $3 C$ , $4 H$ , $6 H$ , $15 R$ , and $21 R$ Feldman, D. W.; Parker, James H.; Choyke, W. J. Physical Review, Vol. 173, Issue 3 https://doi.org/10.1103/PhysRev.173.787	journal	September 1968
Modeling charged defects inside density functional theory band gaps Schultz, Peter A.; Edwards, Arthur H. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 327 https://doi.org/10.1016/j.nimb.2013.09.046	journal	May 2014
Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional Oda, Takuji; Zhang, Yanwen; Weber, William J. The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821937	journal	September 2013
Static Dielectric Constant of SiC Patrick, Lyle; Choyke, W. J. Physical Review B, Vol. 2, Issue 6 https://doi.org/10.1103/PhysRevB.2.2255	journal	September 1970
Stability and mobility of screw dislocations in 4H, 2H and 3C silicon carbide Pizzagalli, L. Acta Materialia, Vol. 78 https://doi.org/10.1016/j.actamat.2014.06.053	journal	October 2014
Relativistic band structure calculation of cubic and hexagonal SiC polytypes Persson, C.; Lindefelt, U. Journal of Applied Physics, Vol. 82, Issue 11 https://doi.org/10.1063/1.365578	journal	December 1997
First-principles study of neutral silicon interstitials in 3C- and 4H-SiC Liao, Ting; Roma, Guido; Wang, Jingyang Philosophical Magazine, Vol. 89, Issue 26 https://doi.org/10.1080/14786430903055184	journal	September 2009
Formation energies, abundances, and the electronic structure of native defects in cubic SiC Wang, C.; Bernholc, J.; Davis, R. F. Physical Review B, Vol. 38, Issue 17 https://doi.org/10.1103/PhysRevB.38.12752	journal	December 1988
Simple intrinsic defects in gallium arsenide Schultz, Peter A.; von Lilienfeld, O. Anatole Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084007	journal	November 2009
Structural and electronic properties of cubic, 2 H , 4 H , and 6 H SiC Park, C. H.; Cheong, Byoung-Ho; Lee, Keun-Ho Physical Review B, Vol. 49, Issue 7 https://doi.org/10.1103/PhysRevB.49.4485	journal	February 1994
Ab initio study of the migration of intrinsic defects in $3 C - SiC$ Bockstedte, Michel; Mattausch, Alexander; Pankratov, Oleg Physical Review B, Vol. 68, Issue 20 https://doi.org/10.1103/PhysRevB.68.205201	journal	November 2003
Native defects and complexes in SiC Bechstedt, F.; Fissel, A.; Furthmüller, J. Journal of Physics: Condensed Matter, Vol. 13, Issue 40 https://doi.org/10.1088/0953-8984/13/40/319	journal	September 2001
Developing silicon carbide for quantum spintronics Son, Nguyen T.; Anderson, Christopher P.; Bourassa, Alexandre Applied Physics Letters, Vol. 116, Issue 19 https://doi.org/10.1063/5.0004454	journal	May 2020
The effect of the atomic relaxation around defects on the electronic structure and optical properties of β-SiC Cubiotti, G.; Kucherenko, Yu; Yaresko, A. Journal of Physics: Condensed Matter, Vol. 11, Issue 10 https://doi.org/10.1088/0953-8984/11/10/013	journal	January 1999
Thermodynamic and kinetic properties of intrinsic defects and Mg transmutants in 3C–SiC determined by density functional theory Hu, Shenyang; Setyawan, Wahyu; Van Ginhoven, Renee M. Journal of Nuclear Materials, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.01.035	journal	May 2014
EPR identification of intrinsic defects in SiC Isoya, J.; Umeda, T.; Mizuochi, N. physica status solidi (b), Vol. 245, Issue 7 https://doi.org/10.1002/pssb.200844209	journal	July 2008
Ab initio calculation of structural and lattice-dynamical properties of silicon carbide Karch, K.; Pavone, P.; Windl, W. Physical Review B, Vol. 50, Issue 23 https://doi.org/10.1103/PhysRevB.50.17054	journal	December 1994
Wavelength modulated absorption in SiC Humphreys, R. G.; Bimberg, D.; Choyke, W. J. Solid State Communications, Vol. 39, Issue 1 https://doi.org/10.1016/0038-1098(81)91070-X	journal	July 1981
Negative-U Properties for Point Defects in Silicon Watkins, G. D.; Troxell, J. R. Physical Review Letters, Vol. 44, Issue 9 https://doi.org/10.1103/PhysRevLett.44.593	journal	March 1980
Cubic silicon carbide as a potential photovoltaic material Syväjärvi, Mikael; Ma, Quanbao; Jokubavicius, Valdas Solar Energy Materials and Solar Cells, Vol. 145 https://doi.org/10.1016/j.solmat.2015.08.029	journal	February 2016
Energetics and metastability of the silicon vacancy in cubic SiC Bruneval, Fabien; Roma, Guido Physical Review B, Vol. 83, Issue 14 https://doi.org/10.1103/PhysRevB.83.144116	journal	April 2011
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion Zhang, S.; Northrup, John Physical Review Letters, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevLett.67.2339	journal	October 1991
Carbon vacancy in SiC: A negative- U system Bechstedt, F.; Zywietz, A.; Furthmüller, J. Europhysics Letters (EPL), Vol. 44, Issue 3 https://doi.org/10.1209/epl/i1998-00475-5	journal	November 1998
Status of silicon carbide (SiC) as a wide-bandgap semiconductor for high-temperature applications: A review Casady, J. B.; Johnson, R. W. Solid-State Electronics, Vol. 39, Issue 10 https://doi.org/10.1016/0038-1101(96)00045-7	journal	October 1996
Theoretical study of helium insertion and diffusion in 3C-SiC Van Ginhoven, Renée M.; Chartier, Alain; Meis, Constantin Journal of Nuclear Materials, Vol. 348, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2005.09.006	journal	January 2006
Thermal expansion of the cubic (3C) polytype of SiC Li, Z.; Bradt, R. C. Journal of Materials Science, Vol. 21, Issue 12 https://doi.org/10.1007/BF01106557	journal	December 1986
Charged Local Defects in Extended Systems Schultz, Peter A. Physical Review Letters, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevLett.84.1942	journal	February 2000
Effects of nitrogen on the interface density of states distribution in 4H-SiC metal oxide semiconductor field effect transistors: Super-hyperfine interactions and near interface silicon vacancy energy levels Anders, Mark A.; Lenahan, Patrick M.; Edwards, Arthur H. Journal of Applied Physics, Vol. 124, Issue 18 https://doi.org/10.1063/1.5045668	journal	November 2018
Importance of elastic finite-size effects: Neutral defects in ionic compounds Burr, P. A.; Cooper, M. W. D. Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevB.96.094107	journal	September 2017
Signature of intrinsic defects in SiC: Ab initio calculations of hyperfine tensors Bockstedte, Michel; Heid, Matthias; Pankratov, Oleg Physical Review B, Vol. 67, Issue 19 https://doi.org/10.1103/PhysRevB.67.193102	journal	May 2003
Intrinsic Defects in Cubic Silicon Carbide Itoh, H.; Kawasuso, A.; Ohshima, T. physica status solidi (a), Vol. 162, Issue 1 https://doi.org/10.1002/1521-396X(199707)162:1%3C173::AID-PSSA173%3E3.0.CO;2-W	journal	July 1997
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Optimization of a hybrid exchange–correlation functional for silicon carbides Oda, Takuji; Zhang, Yanwen; Weber, William J. Chemical Physics Letters, Vol. 579 https://doi.org/10.1016/j.cplett.2013.06.030	journal	July 2013
Divacancy in $3 C -$ and $4 H - SiC :$ An extremely stable defect Torpo, L.; Staab, T. E. M.; Nieminen, R. M. Physical Review B, Vol. 65, Issue 8 https://doi.org/10.1103/PhysRevB.65.085202	journal	January 2002
Off-center Tl and Na dopant centers in CsI Van Ginhoven, R. M.; Schultz, P. A. Journal of Physics: Condensed Matter, Vol. 25, Issue 49 https://doi.org/10.1088/0953-8984/25/49/495504	journal	November 2013
Defects in Cubic SiC on Si Nagesh, V.; Farmer, J. W.; Davis, R. F. Radiation Effects and Defects in Solids, Vol. 112, Issue 3 https://doi.org/10.1080/10420159008213033	journal	January 1990
Characterization of a silicon-related defect detected by its excited triplet state in electron-irradiated 3C-SiC Lefèvre, Jérémie; Costantini, Jean-Marc; Gourier, Didier Physical Review B, Vol. 83, Issue 7 https://doi.org/10.1103/PhysRevB.83.075201	journal	February 2011
The spin state of the neutral silicon vacancy in 3C–SiC Deák, P.; Miró, J.; Gali, A. Applied Physics Letters, Vol. 75, Issue 14 https://doi.org/10.1063/1.124930	journal	October 1999

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