M. Turowski
T. V. Amotchkina
H. Ehlers
M. Jupé
D. Ristau

Calculation of optical and electronic properties of modeled TiO2 films of different densities

Applied Optics
Type: Zeitschriftenaufsatz (reviewed)
The electronic and optical properties of TiO₂ atomic structures representing simulated thin films have been investigated using density functional theory. Suitable model parameters and system sizes have been identified in advance by validation of the results with experimental data. Dependencies of the electronic band gap and the refractive index have been calculated as a function of film density. The results of the performed calculations have been compared to characterized optical properties of titania single layers deposited using different coating techniques. The modeled dependencies are consistent with experimental observations, and absolute magnitudes of simulated values are in agreement with measured optical data.