Investigation of structural, electronic and optical properties of two-dimensional MoS2-doped-V2O5 composites for photocatalytic application: a density functional theory study.

In the present research, the structural, electronic and optical properties of transition metal dichalcogenide-doped transition metal oxides MoS2-doped-V2O5 with various doping concentrations (x = 1-3%) of MoS2 atoms are studied by using first principles calculation. The generalized gradient approximation Perdew-Burke-Ernzerhof simulation approach is used to investigate the energy bandgap (Eg) of orthorhombic structures. We examined the energy bandgap (Eg) decrement from 2.76 to 1.30 eV with various doping (x = 1-3%) of molybdenum disulfide (MoS2) atoms. The bandgap nature shows that the material is a well-known direct bandgap semiconductor. MoS2 doping (x = 1-3%) atoms in pentoxide (V2O5) creates the extra gamma active states which contribute to the formation of conduction and valance bands. MoS2-doped-V2O5 composite is a proficient photocatalyst, has a large surface area for absorption of light, decreases the electron-hole pairs recombination rate and increases the charge transport. A comprehensive study of optical conductivity reveals that strong peaks of MoS2-doped-V2O5 increase in ultraviolet spectrum region with small shifts at larger energy bands through increment doping x = 1-3% atoms of MoS2. A significant decrement was found in the reflectivity due to the decrement in the bandgap with doping. The optical properties significantly increased by the decrement of bandgap (Eg). Two-dimensional MoS2-doped-V2O5 composite has high energy absorption, optical conductivity and refractive index, and is an appropriate material for photocatalytic applications.