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Title: Electronic structure and the local electroneutrality level of SiC polytypes from quasiparticle calculations within the GW approximation

Abstract

The most important interband transitions and the local charge neutrality level (CNL) in silicon carbide polytypes 3C-SiC and nH-SiC (n = 2-8) are calculated using the GW approximation for the self energy of quasiparticles. The calculated values of band gap E{sub g} for various polytypes fall in the range 2.38 eV (3C-SiC)-3.33 eV (2H-SiC) and are very close to the experimental data (2.42-3.33 eV). The quasiparticle corrections to E{sub g} determined by DFT-LDA calculations (about 1.1 eV) are almost independent of the crystal structure of a polytype. The positions of CNL in various polytypes are found to be almost the same, and the change in CNL correlates weakly with the change in E{sub g}, which increases with the hexagonality of SiC. The calculated value of CNL varies from 1.74 eV in polytype 3C-SiC to 1.81 eV in 4H-SiC.

Authors:
 [1];  [2]
  1. Tomsk State University (Russian Federation)
  2. Kemerovo State University (Russian Federation)
Publication Date:
OSTI Identifier:
22069444
Resource Type:
Journal Article
Journal Name:
Journal of Experimental and Theoretical Physics
Additional Journal Information:
Journal Volume: 114; Journal Issue: 6; Other Information: Copyright (c) 2012 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7761
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; CORRECTIONS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ENERGY GAP; ENERGY-LEVEL TRANSITIONS; EV RANGE; QUASI PARTICLES; SELF-ENERGY; SILICON CARBIDES

Citation Formats

Brudnyi, V. N., E-mail: brudnyi@mail.tsu.ru, and Kosobutsky, A. V. Electronic structure and the local electroneutrality level of SiC polytypes from quasiparticle calculations within the GW approximation. United States: N. p., 2012. Web. doi:10.1134/S1063776112050019.
Brudnyi, V. N., E-mail: brudnyi@mail.tsu.ru, & Kosobutsky, A. V. Electronic structure and the local electroneutrality level of SiC polytypes from quasiparticle calculations within the GW approximation. United States. doi:10.1134/S1063776112050019.
Brudnyi, V. N., E-mail: brudnyi@mail.tsu.ru, and Kosobutsky, A. V. Fri . "Electronic structure and the local electroneutrality level of SiC polytypes from quasiparticle calculations within the GW approximation". United States. doi:10.1134/S1063776112050019.
@article{osti_22069444,
title = {Electronic structure and the local electroneutrality level of SiC polytypes from quasiparticle calculations within the GW approximation},
author = {Brudnyi, V. N., E-mail: brudnyi@mail.tsu.ru and Kosobutsky, A. V.},
abstractNote = {The most important interband transitions and the local charge neutrality level (CNL) in silicon carbide polytypes 3C-SiC and nH-SiC (n = 2-8) are calculated using the GW approximation for the self energy of quasiparticles. The calculated values of band gap E{sub g} for various polytypes fall in the range 2.38 eV (3C-SiC)-3.33 eV (2H-SiC) and are very close to the experimental data (2.42-3.33 eV). The quasiparticle corrections to E{sub g} determined by DFT-LDA calculations (about 1.1 eV) are almost independent of the crystal structure of a polytype. The positions of CNL in various polytypes are found to be almost the same, and the change in CNL correlates weakly with the change in E{sub g}, which increases with the hexagonality of SiC. The calculated value of CNL varies from 1.74 eV in polytype 3C-SiC to 1.81 eV in 4H-SiC.},
doi = {10.1134/S1063776112050019},
journal = {Journal of Experimental and Theoretical Physics},
issn = {1063-7761},
number = 6,
volume = 114,
place = {United States},
year = {2012},
month = {6}
}