文献类型：期刊文献

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

作者：Liu, Xue-Fei Luo, Zi-Jiang Zhou, Xun Wei, Jie-Min Wang, Yi Guo, Xiang Lv, Bing Ding, Zhao

第一作者：Liu, Xue-Fei

通信作者：Ding, Zhao

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, 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

通信机构：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

外文期刊名：Chinese Physics B

收录：EI(收录号：20194007486995);Scopus(收录号：2-s2.0-85072734151)

语种：英文

外文关键词：Atoms - Aluminum compounds - Elastic moduli - Monolayers - Density (specific gravity) - Calculations - Computation theory - Electronic properties - Energy gap

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. ? 2019 Chinese Physical Society and IOP Publishing Ltd.