Janus二维双层MoSSe/WSSe异质结光电性质的第一性原理研究  

First-Principles Study on Photoelectric Properties of Janus Two-Dimensional Bilayer MoSSe/WSSe Heterostructures

作　　者：周春起 张会[2] 礼楷雨 ZHOU Chunqi;ZHANG Hui;LI Kaiyu(College of Mechanical Engineering,Shenyang University,Shenyang 110044,China;Normal College,Shenyang University,Shenyang 110044,China)

机构地区：[1]沈阳大学机械工程学院,沈阳110044 [2]沈阳大学师范学院,沈阳110044

出　　处：《人工晶体学报》2023年第9期1668-1673,共6页Journal of Synthetic Crystals

基　　金：辽宁省自然科学基金(2020-MS-306)。

摘　　要：通过第一性原理计算研究了四种二维双层MoSSe/WSSe范德瓦耳斯异质结的光电性质。声子谱表明四种结构具有可靠的热力学稳定性。根据堆垛方式的不同,双层MoSSe/WSSe异质结可以是间接或直接半导体。而且,两种Janus型MoSSe/WSSe异质结具有1.22和1.88 eV的适中带隙、显著的可见光吸收系数、跨越了水氧化还原电位的带边位置。因此,Janus型的MoSSe/WSSe异质结构在光催化水分解领域具有一定的应用前景。The photoelectric properties of four two-dimensional bilayer MoSSe/WSSe van der Waals(vdW)heterostructures were investigated by the first-principles calculations.All four heterostructures have been conformed thermodynamic stable by the phonon spectra.Bilayer MoSSe/WSSe heterostructures can be indirect or direct semiconductor,depending on the stacking routes.Moreover,two Janus MoSSe/WSSe heterostructures show the suitable band gap of 1.22 and 1.88 eV,notable absorption index on the visible light,and band edge positions straddling the water redox potential.Therefore,Janus MoSSe/WSSe heterostructures are expected to have application prospects in the field of photocatalytic water decomposition.

关 键 词：第一性原理计算 Janus二维异质结 光催化水分解 声子色散谱 电子结构 光吸收 

分 类 号：O482[理学—固体物理] G312[理学—物理]