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, Z[1];Ding, Z[2]

机构：[1]Guizhou Univ, Coll Big Data & Informat Engn, Key Lab Micronanoelect Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China;[2]Minist Educ, Semicond Power Device Reliabil Engn Ctr, Guiyang 550025, Guizhou, Peoples R China;[3]Guizhou Normal Univ, Coll Phys & Elect Sci, Guiyang 550025, Guizhou, Peoples R China;[4]Guizhou Finance & Econ Univ, Coll Informat, Guiyang 550025, Guizhou, Peoples R China;[5]Guizhou Inst Technol, Guiyang 550002, Guizhou, Peoples R China

第一机构：Guizhou Univ, Coll Big Data & Informat Engn, Key Lab Micronanoelect Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China

通信机构：corresponding author), Guizhou Univ, Coll Big Data & Informat Engn, Key Lab Micronanoelect Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Minist Educ, Semicond Power Device Reliabil Engn Ctr, Guiyang 550025, Guizhou, Peoples R China.

年份：2019

卷号：28

期号：8

外文期刊名：CHINESE PHYSICS B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000481703300005)】；

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), and the Joint Foundation of Guizhou Normal University (Grant No. 7341).

语种：英文

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 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.