High hydrogen production in the InSe/MoSi2N4 van der Waals heterostructure for overall water splitting. Issue 4 (12th January 2022)

• Record Type: Journal Article
• Authors: He, Yong; Zhu, Yao-hui; Zhang, Min; Du, Juan; Guo, Wen-hui; Liu, Shi-ming; Tian, Chong; Zhong, Hong-xia; Wang, Xinqiang; Shi, Jun-jie
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 4(2022)
• Page Start: 2110
• Page End: 2117
• Publication Date: 2022-01-12
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp04705a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Two-dimensional InSe/MoSi2 N4 van der Waals heterostructure is a potential photocatalyst for overall water splitting because of its suitable band gap (1.61 eV) and strong visible-light absorption. Abstract : Very recently, the septuple-atomic-layer MoSi2 N4 has been successfully synthesized by a chemical vapor deposition method. However, pristine MoSi2 N4 exhibits some shortcomings, including poor visible-light harvesting capability and a low separation rate of photo-excited electron–hole pairs, when it is applied in water splitting to produce hydrogen. Fortunately, we find that MoSi2 N4 can be considered as a good co-catalyst to be stacked with InSe forming an efficient heterostructure photocatalyst. Here, the electronic and photocatalytic properties of the two-dimensional (2D) InSe/MoSi2 N4 heterostructure have been systematically investigated by density functional theory for the first time. The results demonstrate that 2D InSe/MoSi2 N4 has a type-II band alignment with a favourable direct bandgap of 1.61 eV and exhibits suitable band edge positions for overall water splitting. Particularly, 2D InSe/MoSi2 N4 has high electron mobility (10 4 cm 2 V −1 s −1 ) and shows a noticeable optical absorption coefficient (10 5 cm −1 ) in the visible-light region of the solar spectrum. These brilliant properties declare that 2D InSe/MoSi2 N4 is a potential photocatalyst for overall water splitting.