文献类型：期刊文献

英文题名：Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study

作者：Wang, Xiaoyuan[1];Wu, Rongyao[1];Xu, Tao[2];Gao, Yang[1]

机构：[1]East China Univ Sci & Technol, Sch Mech Power & Engn, Minist Educ, Key Lab Pressure Syst & Safety, Shanghai, Peoples R China;[2]Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China

年份：2021

卷号：8

期号：6

外文期刊名：MATERIALS RESEARCH EXPRESS

收录：;EI(收录号：20212610560746);WOS:【SCI-EXPANDED(收录号:WOS:000659274200001)】；

基金：X Wang thanks the support of NSFC (Grant No. 11602252). Y Gao thanks the support of Joint Fund of Ministry of Education of China for Equipment Pre-research (Grant No. 6141A02022136), the Shanghai Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning, Shanghai Rising Star Program (A type) (Grant No. 18QA1401300), and the Open Project Program of Wuhan National Laboratory for Optoelectronics (NO. 2020WNLOKF007). T Xu thanks the support of NSFC (Grant No. 11802169).

语种：英文

外文关键词：First-principles calculation; 2D materials; Borophene; Electrical properties; Strain engineering

摘要：The basic electronic and mechanical properties of 2-Pmmn borophene and their strain and electric field-dependence are studied by the first-principles calculations. The Young's moduli are 236 and 89 GPa in the armchair and zigzag directions, respectively, indicating that the borophene has giant mechanical anisotropy. We also find that the borophene presents anisotropic electronic properties. The borophene is electroconductive in armchair direction but has a bandgap in the zigzag direction. To modulate the band structure, we applied strain and electric fields on borophene, and find that, the resistance of borophene decreases with the increase of applied strain, while the applied electric field has almost no effect on its band structure. The enhanced conductivity of borophene upon applied strain is ascribed to the expansion of the buckled structure through the analysis of the charge density of the strained borophene.