Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-SixGe3-xN4
Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-SixGe3-xN4
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m-SixGe3-xN4 单斜晶相的机械、弹性、各向异性和电子特性
DOI：
10.1088/1674-1056/26/12/126105
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发表时间：
2017-12-01
影响因子：
1.7
通讯作者：
Shi, Chun-Lei
中科院分区：
文献类型：
--
作者：
Ma, Zhen-Yang;Yan, Fang;Shi, Chun-Lei
本文系统地研究了 m-Si3N4、m-Si2GeN4、m-SiGe2N4 和 m-Ge3N4 单斜相的结构、机械、弹性各向异性和电子性质。 m-Si3N4和m-Ge3N4的晶格参数、弹性常数和弹性模量的计算结果与前人的理论结果吻合较好。使用 Voigt-Reuss-Hill 方法，研究了体积模量 B 和剪切模量 G 等弹性特性。计算得到的B/G比值和泊松比v表明，自然界中只有m-SiGe2N4应该属于韧性材料。此外，m-SiGe2N4 具有 m-SixGe3-xN4 (x = 0, 1, 2, 3) 中最大的各向异性剪切模量、杨氏模量、泊松比、弹性各向异性百分比 A(B) 和剪切模量 A(G) 以及通用各向异性指数 A(U)。电子带隙结果表明，m-Si3N4、 m-Si2GeN4、m-SiGe2N4 和 m-Ge3N4 都是直接宽带隙半导体材料。
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.