Theoretical investigation on electronic and photocatalytic properties of MoS2 monolayer with cation incorporation for water-splitting applications

Electronic and photocatalytic properties of cation (Y, Zr and Nb) incorporated MoS2 monolayers have been investigated using density functional theory (DFT). Among the three cations, Nb incorporated MoS2 monolayer (MoNbS2) exhibited a direct band gap of 1.69 eV at K-K direction. Interestingly, MoNbS2 monolayer has suitable band edges for overall water-splitting and CO2 reduction reactions. Furthermore, MoNbS2 monolayer showed indirect bandgap with application of tensile strain, whereas compressive strain-induced monolayer displayed direct bandgap. The MoNbS2 monolayer under 1 % tensile strain and up to 3 % compressive strain have apt band edges for overall water-splitting applications. Hence, strain-modulated MoNbS2 monolayer results in enhanced photocatalytic performance.