文献类型：期刊文献

英文题名：Strain-engineered Ga2SSe/SnS2 van der Waals heterojunction as an efficient S-scheme photocatalyst for solar water splitting

作者：Zhu, Junhao[1];Sun, Zhengdong[1];Ma, Jiaxin[1];Shen, Yifei[1];Wang, Xiao[1];Zhang, Meng[1]

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

年份：2025

卷号：74

外文期刊名：SURFACES AND INTERFACES

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001584268700001)】；

基金：The work is financially supported by East China University of Science and Technology, China. In addition, we would like to express our sincere appreciation to our esteemed collaborators and dedicated team members for their invaluable contributions to this work. It is through their collective efforts that we are able to advance scientific understanding and drive innovation in our field.

语种：英文

外文关键词：S-scheme heterojunction; Solar water splitting; Strain engineering; First-principles calculations

摘要：The development of highly efficient and stable photocatalysts is essential for advancing solar-driven water splitting technologies. In this study, first-principles density functional theory (DFT) calculations reveal that the Ga2SSe/SnS2 van der Waals heterojunction exhibits excellent photocatalytic performance facilitated by an Sscheme charge transfer pathway. The two constituent monolayers possess well-matched lattice constants, resulting in minimal interfacial strain and high thermodynamic stability, which make the heterojunction experimentally feasible to fabricate. The intrinsic built-in electric field at the heterointerface drives interfacial charge redistribution, enhancing the spatial separation of photogenerated electron-hole pairs and effectively suppressing their recombination. Moreover, strain engineering is employed to modulate the electronic and optical properties of the heterostructure. Remarkably, applying tensile biaxial strain significantly improves visible-light absorption and lowers the energy barrier for the hydrogen evolution reaction (HER), thereby enhancing both the thermodynamic and kinetic feasibility of hydrogen production. These findings confirm the structural and dynamic stability of the S-scheme Ga2SSe/SnS2 heterojunction and underscore the potential of strain-engineered van der Waals heterostructures as a promising platform for efficient solar hydrogen generation via rational interfacial and electronic design.