First-Principle Calculations of the Electronic Structure and Elastic Constants of Arsenic Doped β-SiC

Abstract:

The electronic structure and elastic constants of arsenic doped β-SiC have been studied by first principles density functional theory (DFT) calculations. The band structure, bulk modulus, and density of states were calculated. We have demonstrated that both the top of the valence and the bottom of the conduction band shift to lower energy levels. However, arsenic doped β-SiC exhibits a non-monotonic variation of the band gap and bulk modulus with the concentration of As. Keywords: arsenic doped β-SiC, electronic structure, elastic constant, first principles

• Periodical: Materials Science Forum (Volumes 704-705)
• Pages: 492-497
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.704-705.492
• Online since: December 2011
• Authors: Zong Guo Wang, Qun Hui, Nan Pu Cheng, Chui Lin Wang
• Keywords: Arsenic Doped β-SiC, Elastic Constant, Electronic Structure, First-Principle

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