Investigation of structural, electronic and optical properties of two-dimensional MoS(2)-doped-V(2)O(5) 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 MoS(2)-doped-V(2)O(5) with various doping concentrations (x = 1–3%) of MoS(2) atoms are studied by using first principles calculation. The generalized gradient approximation Perdew–Burke–Ernzerhof simulation approach is used to investigate the energy bandgap (E(g)) of orthorhombic structures. We examined the energy bandgap (E(g)) decrement from 2.76 to 1.30 eV with various doping (x = 1–3%) of molybdenum disulfide (MoS(2)) atoms. The bandgap nature shows that the material is a well-known direct bandgap semiconductor. MoS(2) doping (x = 1–3%) atoms in pentoxide (V(2)O(5)) creates the extra gamma active states which contribute to the formation of conduction and valance bands. MoS(2)-doped-V(2)O(5) 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 MoS(2)-doped-V(2)O(5) increase in ultraviolet spectrum region with small shifts at larger energy bands through increment doping x = 1–3% atoms of MoS(2). 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 (E(g)). Two-dimensional MoS(2)-doped-V(2)O(5) composite has high energy absorption, optical conductivity and refractive index, and is an appropriate material for photocatalytic applications.