First principles study on the p-type transparent conducting properties of rutile Ti1−xInxO2

Applicability of rutile Ti1−xInxO2 as a new p-type TiO2-based transparent conducting oxide has been investigated by examining their electronic structures and optical absorption properties, based on density functional theory plus U calculations. It is found that In doped rutile TiO2 displays metal-like characteristics and the edges of the optical absorption spectra are gradually blue-shifted with the increase of In doping concentration. In addition, the proper In doping level, 12.5% ≤ x ≤ 18.75%, is proposed in order to achieve excellent conducting properties and high transparency in the visible light region from the calculations of optical absorption spectra in this work.

► Transparent conducting properties of Ti1-xInxO2 have been investigated from first principles. ► The rutile Ti1-xInxO2 displays metal-like characteristics. ► The edges of optical absorption spectra for rutile Ti1-xInxO2 are blue-shifted. ► The proper In doping level, 12.5% ≤ x ≤ 18.75%, is proposed. ► It is expected that rutile Ti1-xInxO2 could be a new p-type TiO2-based TCO materials.