First-principles study on tuning electronic and optical properties of bulk Vanadium Dioxide via transition metal doping: implications for smart window technology

Abstract

Vanadium dioxide continue to attract the interest of the scientific community because of its unique metal-to-insulator transition (MIT) property, which are yet to be fully explored. In this paper, we conduct a comprehensive first-principles investigation into the effects of transition metal doping on the electronic and optical properties of the rutile phase of bulk Vanadium Dioxide, with applications targeted towards advanced smart window technologies. Utilizing density functional theory calculations performed with Quantum ESPRESSO, we examine the effects of tungsten (W) and molybdenum (Mo) on the electronic band structure and density of states of VO₂. Our results indicate that doping modifies band alignments significantly and increases the electronic state density at the Fermi level, enhancing the metallic phase properties. Finally, through optical simulations, we find that doping alters refractive indices, absorption coefficients, and incident reflectivity across the UV to NIR spectrum.