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

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. [ABSTRACT FROM AUTHOR]