The Vanadium Effect on Electronic and Optical Response of MoS2 Graphene-Like: Using DFT

Abstract

First-principle calculations based on the density functional theory (DFT) with the GGA approximation are done to study the electronic and optical properties of MoS2 and MoS2:V graphene-like(GL) cases. In the pure case, the MoS2 GL has the direct energy gap value of 1.7eV. By absorbing the Vanadium (V) impurity to MoS2 GL structure, its electronic property is changed to Half-metallic behavior, and also the energy gap of MoS2:V GL is reduced to 1.6eV amount in up spin. The MoS2 GL absorption is started in the visible area while a small absorption is occurred in the infrared region at x-direction by adding V impurity, and the real and imaginary parts of the dielectric functions claim to have metallic treatment in the mentioned direction.