文献类型：期刊文献

英文题名：Electric fields and strains effect on the electronic and optical properties of Zr2CO2/MoSSe van der Waals heterostructure

作者：Zhuang, Fangfang[1];Hao, Guoqiang[1];Zhou, Rui[1];Lei, Weilong[1];Deng, Yilin[1];Ye, Xiaojun[1];Li, Hongbo[1];Zhang, Rui[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：33

外文期刊名：MATERIALS TODAY COMMUNICATIONS

收录：;EI(收录号：20224112856477);WOS:【SCI-EXPANDED(收录号:WOS:000886538200002)】；

基金：This work was financed by Shanghai Science and Technology Com- mittee [Grant No. 19DZ1206503] and National Major Science and Technology Projects of China [2018YFB1500903] .

语种：英文

外文关键词：Zr2CO2; MoSSe heterostructure; Type II; Carrier mobility; Strain; Electric field

摘要：For emerging two-dimension materials, transition-metal dichalcogenides and MXenes have arrested massive attractiveness of investigators. They are diffusely applied in photocatalytic water splitting, photodetector and capacitor on account of their attractive electronic and physical properties. To explore characteristics of MXene/ Janus MXY heterostructures, Zr2CO2/MoSSe heterostructures are systematically investigated which employed the first-principles calculations. The results of band structure, density of states and band edge diagram illustrate that the Zr2CO2/MoSSe (Se atoms in the interface) heterostructure is an indirect band gap semiconductor (0.85 eV) and exhibits type II band arrangement which can separate carriers effectively. Comparison with in-dividual Zr2CO2 and MoSSe, the formation of heterostructure can procure higher-intensity and wider-range optical absorption. In addition, the formation of Zr2CO2/MoSSe heterostructure implements high electron and hole mobilities along zigzag direction up to 2526.86 cm2V- 1s- 1 and 1462.51 cm2V- 1s- 1, respectively, which is remarkably profitable for upgrading its photocatalytic efficiency. To further comprehensively acquaint Zr2CO2/ MoSSe heterostructure, various strains and electric fields are applied to modify its electrical and optical per-formance. Biaxial strains demand to maintain within -6-2%, while electric fields require to sustain under positive electric fields. In consequence, the Zr2CO2/MoSSe van der Waals heterostructures conceive prosperous potential to be adopted in high-performance photocatalysts.