文献类型：期刊文献

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

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

作者：刘雪飞 罗子江 周勋 魏节敏 王一 郭祥 吕兵 丁召

第一作者：刘雪飞

机构：[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

第一机构：College of Big Data and Information Engineering,Guizhou University,Key Laboratory of Micro-Nano-Electronics of Guizhou Province,Guiyang 550025,China

年份：2019

卷号：28

期号：8

起止页码：258-269

中文期刊名：中国物理B：英文版

收录：CSTPCD;;Scopus;CSCD:【CSCD2019_2020】；

基金：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);the Joint Foundation of Guizhou Normal University(Grant No.7341)

语种：中文

中文关键词：density;functional;theory;Ⅲ-Ⅴbinary;monolayers;band;structure;mechanical;properties

外文关键词：density functional theory;Ⅲ–Ⅴ binary;monolayers;band structure;mechanical properties

摘要：Using first-principle calculations,we investigate the mechanical,structural,and electronic properties and formation energy of 25 kinds ofⅢ-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 ofⅢ-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)andⅢ-N(Ⅲ=Al,Ga,In,Tl)are found to be very different from those of otherⅢ-Ⅴ binary compounds.
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.