The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

摘要

A systematic investigation of structural, mechanical, anisotropic, and electronic properties of SiC2 and SiC4 at ambient pressure using the density functional theory with generalized gradient approximation is reported in this work. Mechanical properties, i.e., the elastic constants and elastic modulus, have been successfully obtained. The anisotropy calculations show that SiC2 and SiC4 are both anisotropic materials. The features in the electronic band structures of SiC2 and SiC4 are analyzed in detail. The biggest difference between SiC2 and SiC4 lies in the universal elastic anisotropy index and band gap. SiC2 has a small universal elastic anisotropy index value of 0.07, while SiC2 has a much larger universal elastic anisotropy index value of 0.21, indicating its considerable anisotropy compared with SiC2. Electronic structures of SiC2 and SiC4 are calculated by using hybrid functional HSE06. The calculated results show that SiC2 is an indirect band gap semiconductor, while SiC4 is a quasi-direct band gap semiconductor.