First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO2

Abstract

The optimized geometrical parameters, energy band structures, density of states, thermodynamic properties of the group‐IIIA elements X‐doped (X = Ga, In, Tl) VO2 have been studied using first‐principles calculations. The effect of the impurities on the phase transition temperature (Tc) is also investigated. The substitutional site of V atom and the octahedral interstitial site are considered as the doping positions. Our calculated results show that the hybridization between electronic orbitals of different atoms causes a decrease of Eg2 value by shifting the valence band toward the higher energy and the conduction band toward the lower energy when X is doped at the substitutional site of V atom (i.e., X@V). For the interstitial doped system (i.e., X@i), the Fermi level enters the conduction band to show the metallic property. The Tc of X‐doped (X = Ga, In, Tl) VO2 is reduced compared to that of pure VO2. Indium@V could be a promising element to reduce Tc of VO2 as a smart window material.