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

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.

Keywords: density functional theory III-V binary monolayers band structure mechanical properties

Received: 10 April 2019
Revised: 20 May 2019
Accepted manuscript online:

PACS:	61.72.uj	(III-V and II-VI semiconductors)
	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)

Fund: 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).

Corresponding Authors: Zhao Ding
E-mail: zding@gzu.edu.cn

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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 2019 Chin. Phys. B 28 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

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