电场和应变对砷烯/WS2 van der Waals异质结电子结构的影响  

Influences of Electric Field and Strain on Electronic Structures of Arsenene/WS2 van der Waals Heterostructure

作　　者：李伟 戴宪起 张芳 LI Wei;DAI Xianqi;ZHANG Fang(School of Mathematics&Physics,Henan University of Urban Construction,Pingdingshan 467036,Henan,China;College of Physics and Materials Science,Henan Normal University,Xinxiang 453007,Henan,China;College of Electric and Mechanical Engineering,Pingdingshan University,Pingdingshan,467000,Henan,China)

机构地区：[1]河南城建学院数理学院,河南平顶山467036 [2]河南师范大学物理与材料科学学院,河南新乡453007 [3]平顶山学院电气与机械工程学院,河南平顶山467000

出　　处：《硅酸盐学报》2020年第4期499-506,共8页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金(61674053,U1704136);河南省科技攻关项目(182102210222).

摘　　要：采用基于密度泛函理论的第一性原理计算,研究了砷烯/WS2 van der Waals异质结的稳定性和电子结构,同时考虑了电场和应变效应。计算结果表明:砷烯/WS2异质结为Ⅱ型能带排列,具有间接带隙。外电场不仅可以调节异质结的带隙宽度而且可以导致异质结由Ⅱ型能带排列转变为Ⅰ型能带排列。应变可以有效调节异质结的带隙宽度,但是不能导致能带排列类型的转变,异质结始终为Ⅱ型能带排列。The stability and electronic structures of the arsenene/WS2 van der Waals heterostructure at different electrical field intensities and strains were investigated via the first-principles calculation based on the density functional theory.The calculation results show that the arsenene/WS2 heterostructure possesses a type-II band alignment and an indirect band gap.Moreover,the external electrical field modulates the band gap and brings the band alignment transition from type-II to type-I in the heterostructure.In addition,the band gap can be effectively tuned by the strain,while the type-??band alignment is robust under the strain.

关 键 词：能带排列 外电场 应变 带隙 砷烯/二硫化钨van der Waals异质结 

分 类 号：O469[理学—凝聚态物理]