First-principle study of hydrogenation on monolayer MoS2

Abstract

The structural and electronic properties of hydrogenation on 1H-MoS2 and 1T-MoS2 have been systematically explored by using density functional theory (DFT) calculations. Our calculated results indicate an energetically favorable chemical interaction between H and MoS2 monolayer for H adsorption when increasing concentration of H atoms. For 1H-MoS2, single H atom adsorption creates midgap approaching the fermi level which increases the n-type carrier concentration effectively. As a consequence, its electrical conductivity is expected to increase significantly. For 1T-MoS2, H atoms adsorption can lead to the opening of a direct gap of 0.13eV compared to the metallic pristine 1T-MoS2.