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Materials 2016, 9(5), 333; doi:10.3390/ma9050333

The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

1
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
2
School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
*
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 29 March 2016 / Revised: 25 April 2016 / Accepted: 27 April 2016 / Published: 30 April 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
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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. View Full-Text
Keywords: silicon carbide; mechanical properties; electronic properties; 62.20.de; 62.20.dq; 71.20.-b silicon carbide; mechanical properties; electronic properties; 62.20.de; 62.20.dq; 71.20.-b
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Fan, Q.; Chai, C.; Wei, Q.; Yang, Y. The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide. Materials 2016, 9, 333.

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