Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation

doi:10.1088/1674-1056/28/8/086105

中国物理B ›› 2019, Vol. 28 ›› Issue (8): 86105-086105.doi: 10.1088/1674-1056/28/8/086105

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

Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation

Xue-Fei Liu(刘雪飞), Zi-Jiang Luo(罗子江), Xun Zhou(周勋), Jie-Min Wei(魏节敏), Yi Wang(王一), Xiang Guo(郭祥), Bing Lv(吕兵), Zhao Ding(丁召)

1 College of Big Data and Information Engineering, Guizhou University, Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, China;
2 Semiconductor Power Device Reliability Engineering Center of Ministry of Education, Guiyang 550025, China;
3 College of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China;
4 College of Information, Guizhou Finance and Economics University, Guiyang 550025, China;
5 Guizhou Institute of Technology, Guiyang 550002, China

收稿日期:2019-04-10 修回日期:2019-05-20 出版日期:2019-08-05 发布日期:2019-08-05
通讯作者: Zhao Ding E-mail:zding@gzu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61564002 and 11664005), the Guizhou Normal University Innovation and Entrepreneurship Education Research Center Foundation (Grant No. 0418010), and the Joint Foundation of Guizhou Normal University (Grant No. 7341).

Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation

Xue-Fei Liu(刘雪飞)^1,2,3, Zi-Jiang Luo(罗子江)^1,2,4, Xun Zhou(周勋)³, Jie-Min Wei(魏节敏)^1,2,5, Yi Wang(王一)^1,2, Xiang Guo(郭祥)^1,2, Bing Lv(吕兵)³, Zhao Ding(丁召)^1,2

1 College of Big Data and Information Engineering, Guizhou University, Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, China;
2 Semiconductor Power Device Reliability Engineering Center of Ministry of Education, Guiyang 550025, China;
3 College of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China;
4 College of Information, Guizhou Finance and Economics University, Guiyang 550025, China;
5 Guizhou Institute of Technology, Guiyang 550002, China

Received:2019-04-10 Revised:2019-05-20 Online:2019-08-05 Published:2019-08-05
Contact: Zhao Ding E-mail:zding@gzu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61564002 and 11664005), the Guizhou Normal University Innovation and Entrepreneurship Education Research Center Foundation (Grant No. 0418010), and the Joint Foundation of Guizhou Normal University (Grant No. 7341).

摘要/Abstract

摘要： Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ-V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ-V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young's modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B-V (V=P, As, Sb, Bi) and Ⅲ-N (Ⅲ=Al, Ga, In, Tl) are found to be very different from those of other Ⅲ-V binary compounds.

关键词: density functional theory, III-V binary, monolayers, band structure, mechanical properties

Abstract: Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ-V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ-V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young's modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B-V (V=P, As, Sb, Bi) and Ⅲ-N (Ⅲ=Al, Ga, In, Tl) are found to be very different from those of other Ⅲ-V binary compounds.

Key words: density functional theory, III-V binary, monolayers, band structure, mechanical properties

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

73.20.At (Surface states, band structure, electron density of states) 73.61.Ey (III-V semiconductors) 73.90.+f (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)

刘雪飞, 罗子江, 周勋, 魏节敏, 王一, 郭祥, 吕兵, 丁召. Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation[J]. 中国物理B, 2019, 28(8): 86105-086105.

Xue-Fei Liu(刘雪飞), Zi-Jiang Luo(罗子江), Xun Zhou(周勋), Jie-Min Wei(魏节敏), Yi Wang(王一), Xiang Guo(郭祥), Bing Lv(吕兵), Zhao Ding(丁召). Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation[J]. Chin. Phys. B, 2019, 28(8): 86105-086105.

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Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation

Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation

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