Single-layer cadmium chalcogenides: promising visible-light driven photocatalysts for water splitting.
Recently, various single-layer materials have been explored as desirable photocatalyts for water splitting. In this work, based on extensive density functional theory calculations, we examine the geometric, electronic, optical, and potential photocatalytic properties of single-layer cadmium chalcogenides (CdX sheets, X = S, Se, and Te), which are cleaved from the (001) plane of the bulk wurtzite structure. The predicted formation energies have relatively low values and a suitable substrate (i.e. graphene) that can effectively stabilize CdX sheets, which imply that the fabrication and application of CdX sheets are highly possible in experiments. The calculated band gaps, band edge positions and optical absorptions clearly reveal that CdSe and CdTe sheets are promising photocatalysts for water splitting driven by visible light. Moreover, the band gaps and band edge positions of three CdX sheets can be effectively tuned by applying biaxial strain, which then can enhance their photocatalytic performance. These theoretical findings imply that CdX sheets are promising candidates for photocatalytic water splitting.
Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Key Laboratory of Inorganic-Organic Hybrid Functional Materials Chemistry, Ministry of Education, College of Chemistry, Tianjin Normal University, Tianjin 300387, China. hxxywjj@mail.tjnu.edu.cn.
Jiajun
J
Wang
Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China. liqun@ustc.edu.cn.
Jie
J
Meng
Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China. liqun@ustc.edu.cn.
Qunxiang
Q
Li
Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China. liqun@ustc.edu.cn.
Jinlong
J
Yang