Ab-initio Study of Electronic, Optical and Thermoelectric properties of TiO2 phases using mBJ approximation

Abstract

Titanium dioxide TiO2 is one of the important oxide materials used in optoelectronic industry and photovoltaic cells. The aim of this paper is to study the electronic, the optical and the thermoelectric properties of TiO2 at brookite, anatase and rutile phases. Our computation is based on the Density Functional Theory (DFT) approximations as implemented in Wien2k code according to the Full Potential-Linearized Augmented Plane Wave (FP-LAPW). The electronic and optical properties are estimated using the modified Beck Johnson potential (mBJ). These results are used to compute the thermoelectric transport properties with the Boltztrap package as integrated to our chosen code. Our results fit within other experimental and theoretical results and have the same behavior for the factor of merit and for the Seebeck coefficient