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

Abstract

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 (<i>x</i> = 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 (<i>E_g</i>) of orthorhombic structures. We examined the energy bandgap (<i>E_g</i>) decrement from 2.76 to 1.30 eV with various doping (<i>x</i> = 1-3%) of molybdenum disulfide (MoS₂) atoms. The bandgap nature shows that the material is a well-known direct bandgap semiconductor. MoS₂ doping (<i>x</i> = 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 <i>x</i> = 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 (<i>E_g</i>). Two-dimensional MoS₂-doped-V₂O₅ composite has high energy absorption, optical conductivity and refractive index, and is an appropriate material for photocatalytic applications.