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.