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

Abstract

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 hybridmore » 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 Td symmetry, and that the divacancy, like the silicon vacancy, exhibits a site-shift bistability in p -type conditions.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Air Force Research Lab. (AFRL), Kirtland AFB, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1784861
Report Number(s):
SAND-2021-6127J
Journal ID: ISSN 2469-9950; 696339; TRN: US2210235
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 103; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Defects; Wide band gap systems; Density functional theory

Citation Formats

Schultz, Peter A., Van Ginhoven, Renee M., and Edwards, Arthur H. Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC. United States: N. p., 2021. Web. doi:10.1103/physrevb.103.195202.
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Schultz, Peter A., Van Ginhoven, Renee M., & Edwards, Arthur H. Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC. United States. https://doi.org/10.1103/physrevb.103.195202
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Schultz, Peter A., Van Ginhoven, Renee M., and Edwards, Arthur H. Mon . "Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC". United States. https://doi.org/10.1103/physrevb.103.195202. https://www.osti.gov/servlets/purl/1784861.
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@article{osti_1784861,
title = {Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC},
author = {Schultz, Peter A. and Van Ginhoven, Renee M. and Edwards, Arthur H.},
abstractNote = {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 Td symmetry, and that the divacancy, like the silicon vacancy, exhibits a site-shift bistability in p -type conditions.},
doi = {10.1103/physrevb.103.195202},
journal = {Physical Review B},
number = 19,
volume = 103,
place = {United States},
year = {Mon May 17 00:00:00 EDT 2021},
month = {Mon May 17 00:00:00 EDT 2021}
}
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