Electronic structure, phase stability and optical properties of Ce-doped TiO2 phases

Abstract

This bachelor thesis is focused on theoretical ab-initio calculations of cerium doped titanium dioxide phases. The ones studied in this work are anatase and brookite, tetragonal and orthogonal polymorphs, respectively. After the optimization of computational paremetres, the ground-state properties were determined. Other complex compounds regarding titanium and cerium were also studied with emphasis on phase stability of those compounds. The electronic structure and optical properties were calculated as well, to address the possibility of photocatalytic activity. All the data gathered were obtained using Vienna Ab-initio Simulation Package (VASP).