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

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

中国物理B ›› 2017, Vol. 26 ›› Issue (12): 126105-126105.doi: 10.1088/1674-1056/26/12/126105

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

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)

Tianjin Key Laboratory for Civil Aircraft Airworthiness and Maintenance, Civil Aviation University of China, Tianjin 300300, China

收稿日期:2017-08-08 修回日期:2017-09-06 出版日期:2017-12-05 发布日期:2017-12-05
通讯作者: Zhen-Yang Ma E-mail:zyma@cauc.edu.cn
基金资助:
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).

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

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)

Tianjin Key Laboratory for Civil Aircraft Airworthiness and Maintenance, Civil Aviation University of China, Tianjin 300300, China

Received:2017-08-08 Revised:2017-09-06 Online:2017-12-05 Published:2017-12-05
Contact: Zhen-Yang Ma E-mail:zyma@cauc.edu.cn
Supported by:
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).

摘要/Abstract

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-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.

关键词: Si_xGe_3-xN₄, mechanical properties, elastic anisotropic, electronic properties

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.

Key words: Si_xGe_3-xN₄, mechanical properties, elastic anisotropic, electronic properties

中图分类号: (Structure of bulk crystals)

61.50.-f

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 71.20.Nr (Semiconductor compounds) 71.55.Cn (Elemental semiconductors)

马振洋, 阎芳, 王苏鑫, 贾琼琼, 于新海, 史春蕾. Mechanical, elastic, anisotropy, and electronic properties of monoclinic phase of m-Si_xGe_3-xN₄[J]. 中国物理B, 2017, 26(12): 126105-126105.

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[J]. Chin. Phys. B, 2017, 26(12): 126105-126105.

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

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

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