# 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:

- Tomsk State University (Russian Federation)
- 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}

}