Abstract
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.
Highlights
Silicon carbide has been investigated since 1907, when Captain H
The structural, mechanical, anisotropic, and electronic properties of SiC2 and SiC4 have been investigated for the first time, utilizing first-principle calculations based on density functional theory
The elastic constants and phonon calculations reveal that SiC2 and SiC4 are mechanically and
Summary
Silicon carbide has been investigated since 1907, when Captain H. SiC is a candidate of choice for high-speed, high-temperature, high-power, and high-frequency device applications because of its wonderful physical properties and electronic properties, such as wide bandgaps, high saturated electron drift velocities, high thermal conductivities, and high-breakdown electric fields. SiC is hard, chemically stable, and resistant to radiation damage. In addition to these extraordinary mechanical properties, SiC is highly resistant to irradiation, which makes this material a first-choice candidate for various nuclear applications, such as a structural material in future fusion reactors [3,4]. The combination of all these mechanical, electrical, and thermal properties makes SiC a highly sought-after material for biosensor applications [5]
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