Theoretical prediction of p-type transparent conductivity in Zn-doped TiO2

Abstract

It is very difficult and yet extremely important to fill the wide technological gap in developing transparent conducting oxides (TCOs) that exhibit excellent p-type conducting characteristics. Here, on the basis of extensive first-principles calculations, we discover for the first time potentially promising p-type transparent conductivity in Zn-doped TiO₂ under oxygen rich conditions. Efforts have been made to elaborate the effects of possible defects and their interaction with Zn doping on the p-type transparent conductivity. This work offers a fundamental road map for cost-effective development of p-type TCOs based on TiO₂, which is a cheap and stable material system of large natural resources.