First-principle Calculations of Dopant-Oxygen Vacancy Complexes in Transparent Conducting TiO2 Systems

Abstract

The structure of Nb-doped anatase TiO2 (TNO) was calcd. using d. functional theory (DFT) -based first-principle method. In order to clarify the role of oxygen vacancies, periodic unit cells with several combinations of dopant atoms and oxygen vacancies were investigated. The same calcn. scheme was adapted to W-doped anatase TiO2 (TWO), and Nb-doped rutile TiO2 for a comparison. The results showed that the possibility of three-body complex in TNO is rather small, compared to the case of TWO and Nb-doped rutile TiO2. In the latter cases, a strong energy stabilization was obsd. in a linear W-Vo-W and a bent Vo-Nb-Vo structure, resp. Feasibility of sufficient sampling of the two-body and three-body interactions was pointed out, and a computational strategy for the assessment of thermodynamical stabilities of the three-body complexes and the chem. potential of oxygen atoms were discussed. [on SciFinder(R)]