The Effect of Defect Disorder on the Electronic Structure of Rutile TiO2-x

Abstract

The purpose of this work is to study the effect of bulk point defects on the electronic structure of rutile TiO2. The paper is focused on the effect of oxygen nonstoichiometry in the form of oxygen vacancies, Ti interstitials and Ti vacancies and related defect disorder on the band gap width and on the local energy levels inside the band gap. Ab initio density functional theory is used to calculate the formation energies of such intrinsic defects and to detect the positions of these defect induced energy levels in order to visualize the tendency of forming local mid-gap bands. Apart from the formation energy of the Ti vacancies (where experimental data do not exist) our calculated results of the defect formation energies are in fair agreement with the experimental results and the defect energy levels consistently support the experimental observations. The calculated results indicate that the exact position of defect energy levels depends on the estimated band gap and also the charge state of the point defects of TiO2.