WS2/MoSe2 van der Waals heterojunctions applied to photocatalysts for overall water splitting

Lin Li; Haiying Yang; Ping Yang

doi:10.1016/j.jcis.2023.07.091

WS₂/MoSe₂ van der Waals heterojunctions applied to photocatalysts for overall water splitting

J Colloid Interface Sci. 2023 Nov 15;650(Pt B):1312-1318. doi: 10.1016/j.jcis.2023.07.091. Epub 2023 Jul 15.

Authors

Lin Li¹, Haiying Yang², Ping Yang³

Affiliations

¹ Laboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/OEDS, School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, PR China.
² Laboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/OEDS, School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, PR China; Department of Materials Science and Engineering, College of Engineering, Texas A&M University, College Station, TX 77843, United States. Electronic address: haiyingyang99@163.com.
³ Laboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/OEDS, School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, PR China. Electronic address: yangpingdm@ujs.edu.cn.

PMID: 37478748
DOI: 10.1016/j.jcis.2023.07.091

Abstract

Addressing the energy crisis and environmental pollution necessitates efficient photocatalysts for hydrogen production via water hydrolysis. This study uncovers the potential of a novel photocatalyst - two-dimensional transition metal dichalcogenides (TMDs) heterojunction. Using density functional theory (DFT), we examined the photocatalytic performance of the two-dimensional WS2/MoSe2 heterojunctions for water splitting. Our findings reveal a direct band gap of 1.65 eV and a type II band structure in the heterojunction. This structure facilitates the separation of electrons and holes in the WS2 and MoSe2 monolayers, thereby significantly inhibiting electron-hole recombination. Furthermore, high optical absorption coefficient (105 cm - 1), small effective mass of electron(hole), low interlayer barrier, and adjustable band-edge stress in the heterostructure collectively enhance photocatalytic efficiency.

Keywords: Density functional theory; First Principle Calculations; Photocatalysis; WS(2)/MoSe(2) Van der Waals heterojunctions; Water splitting.