Single-layer MoS2 as efficient photocatalyst

TL;DR

This study demonstrates that single-layer MoS2 is a promising visible-light photocatalyst whose efficiency can be enhanced through mechanical strain and p-type doping, based on first-principles calculations.

Contribution

It reveals the potential of single-layer MoS2 as an efficient photocatalyst and explores how strain and doping improve its catalytic properties.

Findings

Pristine single-layer MoS2 is a good photocatalyst candidate.

Mechanical strain can tune the catalyzing ability.

P-type doping significantly enhances photocatalytic efficiency.

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 {\Delta}1 and oxidizing power {\Delta}2, 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.