文献类型：期刊文献

英文题名：Two-dimensional Sc2CF2/WSSe van der Waals heterostructure for water splitting: A first-principles study

作者：Zhang, Jizhan[1];Deng, Yilin[2];Liu, Hengnian[2];Zhou, Rui[3];Hao, Guoqiang[3];Zhang, Rui[3]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China

年份：2024

卷号：185

外文期刊名：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录：;EI(收录号：20234615045232);WOS:【SCI-EXPANDED(收录号:WOS:001111462000001)】；

基金：This work was supported by the Undergraduate Training Program on Innovation and Entrepreneurship grant (X202210251159) .

语种：英文

外文关键词：van der Waals heterostructure; 2D material; Electronic or optical properties; Z-scheme; Photocatalysts; Sc2CF2/WSSe

摘要：In this paper, we prepared an innovative heterogeneous structure by stacking monolayers of Sc2CF2 on isolated WSSe. Base on the first principles and density functional theory, the interface stability, electronic properties, optical properties of the two-dimensional Sc2CF2/WSSe heterostructure are discussed by calculation and further verification. The results show that the heterostructure has a indirect band gap of 1.00 eV (GGA-PBE), and has a direct-Z band arrangement profitable for water splitting. The heterostructure shows greater capability of the segregation of photogenerated electron-hole pairs directly. The optical properties was studied for further consideration. Moreover the associated edge positions also satisfy the thermodynamic requirements of water spitting when pH = 7. The heterostructure of Sc2CF2/WSSe shows reinforced optical properties relative to monolayers and feasibility in photocatalysis.