2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility: Theoretical prediction

The band-edge positions of monolayer CoGeSe3 redox potentials in the water-splitting process, calculated by HSE06 functional and evolution of the structure of 2D CoGeSe3 in liquid water after annealing at 500 K for 10 ps. [Display omitted] •Prediction of new 2D monolayer CoGeSe3.•Calculations reveals the potential of 2D CoGeSe3 monolayer as a promising photocatalyst in water splitting.•The computed electron and hole mobility is 601 and 509 cm2V−1s−1, respectively. The production of hydrogen fuel by photocatalytic water splitting is a hot issue in solar-energy harvesting technologies. An ideal photocatalyst should display suitable band gap, adequate band-edge position, and high carrier mobility. In this paper, first-principles calculations were used to reveal the potential of 2D CoGeSe3 monolayer as a promising photocatalyst in water splitting. Indeed, this monolayer demonstrates good dynamic and thermal stability, is insoluble in water, and can easily be synthesized. Its band gap anticipates visible- and ultraviolet-light absorption (at ~105 cm−1). The electron and hole mobility is 601 and 509 cm2V−1s−1, respectively. Good matching to the water redox potential in the neutral pH of water is also manifested.