Field controllable electronic properties of MnPSe_(3)/WS_(2) heterojunction for photocatalysis

作     者：FANG Li-mei ZENG Ying EKHOLM Marcus HU Chun-feng FENG Qing-guo 方丽梅;曾迎;EKHOLM Marcus;胡春峰;冯庆国

作者机构：Key Laboratory of Advanced Technologies of MaterialsMinistry of EducationSchool of Materials Science and EngineeringSouthwest Jiaotong UniversityChengdu 610031China Department of PhysicsChemistry and Biology(IFM)Linkopings UniversitySE-58183 LinkopingSweden 

出 版 物：《Journal of Central South University》 (中南大学学报（英文版）)

年 卷 期：2021年第28卷第12期

页      面：3728-3736页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Project(2682019CX06)supported by the Fundamental Research Funds for the Central Universities,China Project(2019KY23)supported by Research Start-up Fund from the Southwest Jiaotong University,China Projects(20ZDYF0236,20ZDYF0490)supported by the Key R&D Projects in the Field of High and new Technology of Sichuan,China Project(52072311)supported by the National Natural Science Foundation of China Project(2019JDJQ0009)supported by the Outstanding Young Scientific and Technical Talents in Sichuan Province,China 

主　　题：MnPSe_(3) WS_(2) heterostructure electric field photocatalysis first principles 

摘      要：Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution *** MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric *** is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is *** conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)*** band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water ***,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be *** an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.