Effect of van der Waals interactions on the stability of SiC polytypes

Journal Article · Sat May 07 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4948329· OSTI ID:22596942

Kawanishi, Sakiko; Mizoguchi, Teruyasu ^[1]

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1. Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan)

Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.

• OSTI ID: 22596942
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 17 Vol. 119; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CORRECTIONS
DENSITY FUNCTIONAL METHOD
DISPERSIONS
ELECTRONIC STRUCTURE
INTERACTIONS
LATTICE PARAMETERS
SILICON CARBIDES
STABILITY
VAN DER WAALS FORCES