Janus二维双层MoSSe/WSSe异质结光电性质的第一性原理研究

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (9): 1668-1673.

Janus二维双层MoSSe/WSSe异质结光电性质的第一性原理研究

周春起¹, 张会², 礼楷雨²

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

收稿日期:2023-03-06 出版日期:2023-09-15 发布日期:2023-09-19
通信作者: 张会,博士,教授。E-mail: huizhangsy@outlook.com
作者简介:周春起(1995—),男,黑龙江省人,硕士研究生。E-mail:1620222420@qq.com
基金资助:
辽宁省自然科学基金(2020-MS-306)

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

ZHOU Chunqi¹, ZHANG Hui², LI Kaiyu²

1. College of Mechanical Engineering, Shenyang University, Shenyang 110044, China;
2. Normal College, Shenyang University, Shenyang 110044, China

Received:2023-03-06 Online:2023-09-15 Published:2023-09-19

摘要/Abstract

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。

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

Abstract: 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.

Key words: first-principle calculation, Janus two-dimensional heterostructure, photocatalytic water splitting, phonon dispersion spectrum, electronic structure, light absorption

中图分类号:

O482
G312

周春起, 张会, 礼楷雨. Janus二维双层MoSSe/WSSe异质结光电性质的第一性原理研究[J]. 人工晶体学报, 2023, 52(9): 1668-1673.

ZHOU Chunqi, ZHANG Hui, LI Kaiyu. First-Principles Study on Photoelectric Properties of Janus Two-Dimensional Bilayer MoSSe/WSSe Heterostructures[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(9): 1668-1673.

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