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O: Fachverband Oberflächenphysik

O 74: Oxide and Insulator Surfaces

O 74.3: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

Ab initio study of anatase and brookite phases doped with cerium — •Lukas Sojka¹, Barbora Kacerovska¹, Lenka Matejova², and Dominik Legut^3,2 — ¹Nanotechnology Centre — ²Institute of Environmental Technology — ³IT4Innovations Centre, VSB-TU Ostrava, Ostrava, Czech Republic

TiO₂ is a well known photocatalyst [1], its efficiency in visible-light spectrum could be enhanced further. One way is to create oxygen vacancies or Ti³⁺ defects. Another way is by doping e.g. by lanthanides. Here we consider cerium doped TiO₂ in the anatase and brookite phases. Our results were obtained using ab initio calculations. The electronic structure and thermodynamical properties (enthalphy of formation) of Ce doped TiO₂ phases were investigated under pressure as motivated by experimenal studies of processing of Ce-doped titania precursors by pressurized and supercritical fluids. Furthermore, the effect of doped cerium concentration on band gap and optical properties of titania was investigated. Two valences, i.e. Ce³⁺/Ce⁴⁺ were considered. The calculations were perforemd using the VASP code [2] and the generalized gradient approximation [3] was used to account for exchange-correlation effects. The financial support of the Grant Agency of the Czech Republic (project reg. No. 14-23274S) is acknowledged. References:
1. D. O. Scanlon et al., Nature Mater. 12, 798 (2013).
2. G. Kresse, J. Furthmueller, J. Comput. Mater. Sci. 6, 15 (1996).
3. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).