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] School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [3] School of Material Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2023

外文期刊名：SSRN

收录：EI(收录号：20230329615)

语种：英文

外文关键词：Density functional theory - Electric fields - Electronic properties - Energy gap - Monolayers - Optical properties - Photocatalytic activity - Tungsten compounds - Van der Waals forces

摘要：To obtain a better electrical or optical properties, it is a common method to construct van der Waals heterostructure by combining multiple materials in the field of photocatalysis. 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 and photocatalytic properties of the two-dimensional Sc2CF2/WSSe heterostructure are discussed by calculation and further verification. The results show that the heterostructure has a band gap of 1.00 eV, and a bulit-in electric field transferring positive charge from WSSe layers to Sc2CF2 layer. With a direct-Z band arrangement, the heterostructure shows greater capability of the segregation of photogenerated electron-hole pairs directly. The associated edge positions also satisfy the thermodynamic requirements of water spitting. Moreover, heterostructure of Sc2CF2/WSSe shows reinforced optical properties relative to monolayers ? 2023, The Authors. All rights reserved.