First-principles study on MoSSe/ GaTe van der Waals heterostructures: A promising water-splitting photocatalyst

作者全名：Guan, Yongxin; Wen, Lei; Dong, Mengyao; Zhang, Xiangning; Tan, Bing; Song, Qitao; Wang, Jing

作者地址：[Guan, Yongxin; Wen, Lei; Dong, Mengyao; Zhang, Xiangning] Chongqing Ind Polytech Coll, Sch Architectural Engn, Key Lab Mat Proc & Mold Technol, Chongqing 401120, Peoples R China; [Tan, Bing; Song, Qitao; Wang, Jing] Zybio Inc, Chongqing 400082, Peoples R China; [Song, Qitao] Chongqing Med Univ, Coll Lab Med, Chongqing, Peoples R China

通信作者：Song, QT; Wang, J (通讯作者)，Zybio Inc, Chongqing 400082, Peoples R China.

来源：RESULTS IN PHYSICS

ESI学科分类：PHYSICS

WOS号：WOS:001205556700001

JCR分区：Q1

影响因子：4.4

年份：2024

卷号：58

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：Heterostructures; 2D materials; Electronic properties; Biaxial Strain; Optical Properties; Photocatalytic

摘要：Photocatalytic water splitting using semiconductor electrocatalysts in photoelectrochemical cells is an appealing approach to converting sunlight and water into clean and renewable hydrogen fuel. MoSSe/GaTe der Waals heterojunctions has recently been suggested as a promising photocatalyst for water splitting. Depending on the stacking mode, the two type MoSSe/GaTe heterojunctions have moderate band gaps of 1.081 eV and 1.307 eV, significant visible absorption coefficients, and band-edge positions spanning the redox potential of water. Bader charge and differential charge density analyses show that the GaTe layer loses electrons and the MoSSe monolayer gains electrons, resulting in a built-in electric field pointing from the GaTe layer to the MoSSe layer. Moreover, the Gibbs free energy diagram indicates that solar energy can effectively drive water splitting on MoSSe/GaTe junction. The influence of the bi-axial strain and pH value of water are discussed. Therefore, the MoSSe/GaTe heterostructures are promising for applications in photocatalytic water decomposition.

基金机构：College of Materials Science and Engineering, Chongqing University; Doctoral Fund of Chongqing Industry Polytechnic College [2023GZYBSZK1-04, 2023GZYBSZK1-12]; Youth project of science and technology research program of Chongqing Education Commission of China [KJQN202203226, KJQN202203211, KJQN202303202]

基金资助正文：We also thank the College of Materials Science and Engineering, Chongqing University, for its assistance with the MS simulations. This work was supported by Doctoral Fund of Chongqing Industry Polytechnic College (NO. 2023GZYBSZK1-04, No. 2023GZYBSZK1-12) , youth project of science and technology research program of Chongqing Education Commission of China (No. KJQN202203226, KJQN202203211, KJQN202303202) .