Single-layer MoS2 as efficient photocatalyst

Abstract

The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS2 is a good candidate for photocatalyst, and its catalyzing ability can be tuned by the applied mechanical strain. Furthermore, the p-type doping could improve the catalyzing ability more efficiently: first, the p-type doping makes the direct transition of electron from valence band maximum (VBM) to conduction band minimum (CBM) viable; second, it separates the water splitting reaction sites by having reduction in Mo sites and oxidation in P dopant sites; third, it improves the efficiency by equalizing the reducing power Δ1 and oxidizing power Δ2, as well as by enhancing the light absorption in long wavelength end of the visible light. Thus enables the single-layer MoS2 to be a efficient visible-light photocatalyst.