Janus Ga2SSe nanotubes as efficient photocatalyst for overall water splitting

Abstract

Abstract Using sunlight to decompose water into hydrogen and oxygen is one of the most important ways to solve the current global environmental issues and energy problems. In this paper, we use density functional theory to predict the photocatalytic performance of Janus Ga2SSe nanotubes (JGSSe NTs) for the first time. The result shows that the small formation energy and strain energy ensure the stability of the nanotubes. Compared with monolayers, the visible light absorption range of JGSSe NTs is wider, and the large radius (>26.60 A) nanotubes all meet the hydrolysis potential. Surprisingly, the hole mobility of JGSSe NT was estimated to be as high as 2.89 × 104 cm2 V−1 S−1. In conclusion, JGSSe nanotubes are expected to be an excellent photocatalyst due to their low electron–hole recombination rate, high hole mobility, solar absorption in the visible light range, and good oxidation capacity. In addition, the nanotube band gap can be effectively regulated by applying strain. It is hoped that our research will provide meaningful progress in the development of novel and efficient photocatalysts. We hope that our research will provide a possible way to develop novel and efficient photocatalysts.