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

被引：5
|
作者：
Ma, Zhen-Yang [1 ]
Yan, Fang [1 ]
Wang, Su-Xin [1 ]
Jia, Qiong-Qiong [1 ]
Yu, Xin-Hai [1 ]
Shi, Chun-Lei [1 ]
机构：
[1] Civil Aviat Univ China, Tianjin Key Lab Civil Aircraft Airworthiness & Ma, Tianjin 300300, Peoples R China
来源：
CHINESE PHYSICS B | 2017年 / 26卷 / 12期
基金：
中国国家自然科学基金;
关键词：
SixGe3-xN4; mechanical properties; elastic anisotropic; electronic properties; OPTICAL-PROPERTIES; 1ST-PRINCIPLES; PREDICTION; STABILITY; CRYSTALS; HARDNESS; NITRIDE;
D O I：
10.1088/1674-1056/26/12/126105
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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-SixGe3-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.
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页数：10
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