Ab-initio Study of Electronic Properties of Ti-doped VO₂ Nanowire

Vanadium oxide (VO₂) nanowire undergoes a phase transition at 341K and shows metal-insulator transition (MIT). We have considered high-temperature VO₂-NW structure, which is stable in rutile form. The state of art density functional calculation has shown metallic in VO₂ (R) rutile structure nature. Further, we have investigated the doping effect of Ti substitution for V in VO₂-NW. A transition of metallic to semiconducting behaviour is observed by the presence of Ti-3d orbital and it is also confirmed by the partial density of states (PDOS) that contribution of Ti-3d orbital near the Fermi level at conduction band. We have observed band gap of 1.83eV, however band gap decreases with the increase in Ti concentration. Furthermore, Ti-doped VO₂-NW shows adsorption energy at visible region, which attributes to its potential application in nano-optoelectronic devices.