Anion–Anion Co‐Doped Monolayer MoS₂ for Visible Light Photocatalysis

Abstract

The structural, electronic, and optical properties of N, P mono‐doped and N–N, N–P, P–P co‐doped monolayer MoS2 (ML‐MoS2) have been calculated in contrast with the pure ML‐MoS2 so as to investigate if double‐hole‐mediated co‐doping with anion–anion pairs will improve the photocatalytic activity of ML‐MoS2. The unfilled impurity states appearing in the N‐doped system and the formation of S vacancy in N, P mono‐doped systems suppress the photocatalytic activities of N and P mono‐doped systems. N–P co‐doped [in configuration (ii)] as well as N–N and P–P co‐doped ML‐MoS2 also introduce unoccupied impurity states above the Fermi levels, and these impurity states accelerating the recombination of photo‐generated charge carriers will suppress the photocatalytic activity. The N–P co‐doped [in configuration (i)] ML‐MoS2 has the suitable band‐gap with respect to the water redox levels, and N–P co‐doping will suppress the formation of MoS2 bilayer. Therefore, N–P co‐doped (i) is a promising visible light photocatalyst for water splitting.

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