Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

被引:36
作者
Ouyang, Bin [1 ]
Lan, Guoqiang [1 ]
Guo, Yinsheng [2 ]
Mi, Zetian [3 ]
Song, Jun [1 ]
机构
[1] McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada
[2] Columbia Univ, Dept Chem, New York, NY 10027 USA
[3] McGill Univ, Dept Elect & Comp Engn, Montreal, PQ H3A 0E9, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
MOS2; STRAIN; PHOTOLUMINESCENCE; PIEZOELECTRICITY;
D O I
10.1063/1.4934836
中图分类号
O59 [应用物理学];
学科分类号
摘要
First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated. (C) 2015 AIP Publishing LLC.
引用
收藏
页数:5
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