Topological Transition in Monolayer Blue Phosphorene with Transition-Metal Adatom under Strain

作     者：Ge Hu Jun Hu 胡格;胡军

作者机构：School of Physical Science and Technology&Jiangsu Key Laboratory of Thin FilmsSoochow UniversitySuzhou 215006China. 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2020年第33卷第4期

页      面：443-449,I0001页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：the National Natural Science Foundation of China(No.11574223) the Natural Science Foundation of Jiangsu Province(BK20150303) the Six Talent Peaks Project of Jiangsu Province(2019-XCL-081) 

主　　题：Topological transition Monolayer Blue phosphorene Biaxial strain Transition-metal adatom 

摘      要：We carried out first-principles calculations to investigate the electronic properties of the monolayer blue phosphorene(BlueP)decorated by the group-IVB transition-metal adatoms(Cr,Mo and W),and found that the Cr-decorated BlueP is a magnetic half metal,while the Mo-and W-decorated BlueP are semiconductors with band gaps smaller than 0.2 *** biaxial strains make the band gaps close and reopen,and band inversions occur during this process,which induces topological transitions in the Mo-decorated BlueP(with strain of-5.75%)and W-decorated BlueP(with strain of-4.25%)from normal insulators to topological insulators(TIs).The TI gap is 94 meV for the Mo-decorated BlueP and218 me V for the W-decorated *** large TI gaps demonstrate the possibility to engineer topological phases in the monolayer BlueP with transition-metal adatoms at high temperature.