文献类型：期刊文献

英文题名：First-principles study on the electronic properties and feasibility of photocatalytic water splitting on Z-scheme GaN/MoS2 heterostructure

作者：Yi, Yuzhi[1];Zhou, Rui[1];Zhuang, Fangfang[1];Ye, Xiaojun[1];Li, Hongbo[1];Hao, Guoqiang[1];Zhang, Rui[2]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[2]Shanghai Inst Technol, Sch Chem & Environm Engn, Shanghai 201418, Peoples R China

年份：2024

卷号：190

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

收录：;EI(收录号：20241415833650);WOS:【SCI-EXPANDED(收录号:WOS:001218528100001)】；

基金：This work was supported by the National Natural Science Foundation of China (22303031) .

语种：英文

外文关键词：GaN/MoS2 heterostructure; Z-scheme; Photocatalysis; First-principles; OER; 2D materials

摘要：In recent years, van der Waals heterostructures have played a significant role in fields such as photocatalysis, quantum devices, sensors, etc., due to their excellent performance exhibited through synergistic interactions between multiple components and the highly customizable design. Two-dimensional transition metal dichalcogenides, with their highly tunable band structures and excellent electrochemical activity, are well-suited for constructing heterostructures. To investigate the specific electronic and photocatalysis properties of relative heterostructure, GaN/MoS 2 heterostructure is constructed. Through the first-principles calculation, the Z-scheme GaN/MoS 2 heterostructure shows a direct band gap of 0.869 eV. The excellent capability for separating the photogenerated carriers can be inferred from the conduction band offset as high as 1.915 eV and electrostatic potentials E p of 6.361 eV. At pH = 14, oxygen evolution reaction can spontaneously occur under the photocatalytic action of the GaN/MoS 2 heterostructure according to the negative Gibbs differences of -0.514 eV, -3.809 eV, -2.576 eV and -5.718 eV in the four-electron pathways. Therefore, the Z-scheme GaN/MoS 2 heterostructure has great prospects in the application of optoelectronic devices and photocatalysis.