DFT study of VO2 and Ag-VO2: Band structure and Density of state

Abstract

In this work we have studied the electronic properties of VO2 by employing the density functional theory (DFT). The CASTEP module was used for the simulation. 2x2x1 lattice of VO2 was used for study of the band structure and density of state. The electronic properties change significantly on doping the sample with Ag. Also, when Ag is doped in different quantities in VO2 , the bad gap is not the same as that of pure VO2 and the conductivity and dielectric constant also changes.