Theoretical study of M_(6)X_(2) and M_(6)XX'structure(M=Au,Ag;X,X'=S,Se):Electronic and optical properties,ability of photocatalytic water splitting,and tunable properties under biaxial strain

作     者：Jiaqi Li Xinlu Cheng Hong Zhang 李嘉琪;程新路;张红

作者机构：College of PhysicsSichuan UniversityChengdu 610065China Key Laboratory of High Energy Density Physics and Technology(Ministry of Education)Sichuan UniversityChengdu 610065China .Institute of Atomic and Molecular PhysicsSichuan UniversityChengdu 610065China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2022年第31卷第9期

页      面：450-459页

核心收录：

学科分类：081702[工学-化学工艺] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 0702[理学-物理学] 

基　　金：Projected supported by the National Natural Science Foundation of China(Grant No.11974253) the National Key R&D Program of China(Grant No.2017YFA0303600) Science Specialty Program of Sichuan University(Grant No.2020SCUNL210) 

主　　题：M_(6)XX'structure water spliting biaxial strain electronic properties optical absorption 

摘      要：MoS_(2),a transition metal dichalcogenide(TMDC),has attracted significant amount of attention due to its direct bandgap,tunability and optical ***,a novel structure consisting of MoS_(2) and noble metal nanoclusters has been *** by this,first principle calculations are implemented to predict the structures of M_(6)X_(2) and M_(6)XX (M=Au,Ag;X,X =S,Se).The calculated bandgap,band edge position,and optical absorption of these structures prove that the silver compounds(Ag_(6)X_(2) and Ag_(6)XX )have great potential for catalytic water *** addition,biaxial strain(tensile strain and compressive strain)is applied to adjust the properties of these *** bandgap presents a quasi-linear trend with the increase of the applied ***,the transition between the direct and indirect bandgap is *** outstanding electronic and optical properties of these materials provide strong evidence for their application in microelectronic devices,photoelectric devices,and photocatalytic materials.