Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-SixGe3-xN4

doi:10.1088/1674-1056/26/12/126105

Abstract The structural, mechanical, elastic anisotropic, and electronic properties of the monoclinic phase of m-Si₃N₄, m-Si₂GeN₄, m-SiGe₂N₄, and m-Ge₃N₄ are systematically investigated in this work. The calculated results of lattice parameters, elastic constants and elastic moduli of m-Si₃N₄ and m-Ge₃N₄ are in good agreement with previous theoretical results. Using the Voigt-Reuss-Hill method, elastic properties such as bulk modulus B and shear modulus G are investigated. The calculated ratio of B/G and Poisson's ratio v show that only m-SiGe₂N₄ should belong to a ductile material in nature. In addition, m-SiGe₂N₄ possesses the largest anisotropic shear modulus, Young's modulus, Poisson's ratio, and percentage of elastic anisotropies for bulk modulus A_B and shear modulus A_G, and universal anisotropic index A_U among m-Si_xGe_3-xN₄ (x=0, 1, 2, 3.) The results of electronic band gap reveal that m-Si₃N₄, m-Si₂GeN₄, m-SiGe₂N₄, and m-Ge₃N₄ are all direct and wide band gap semiconducting materials.

Keywords: Si_xGe_3-xN₄ mechanical properties elastic anisotropic electronic properties

Received: 08 August 2017
Revised: 06 September 2017
Accepted manuscript online:

PACS:	61.50.-f	(Structure of bulk crystals)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	71.20.Nr	(Semiconductor compounds)
	71.55.Cn	(Elemental semiconductors)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61601468), the Fundamental Research Funds for the Central Universities, China (Grant No. 3122014C024), and the Fund for Scholars of Civil Aviation University of China (Grant No. 2013QD06X).

Corresponding Authors: Zhen-Yang Ma
E-mail: zyma@cauc.edu.cn

Cite this article:

Zhen-Yang Ma(马振洋), Fang Yan(阎芳), Su-Xin Wang(王苏鑫), Qiong-Qiong Jia(贾琼琼), Xin-Hai Yu(于新海), Chun-Lei Shi(史春蕾) Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-Si_xGe_3-xN₄ 2017 Chin. Phys. B 26 126105

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Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-SixGe3-xN4

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Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-Si_xGe_3-xN₄