In this talk some examples on the use of constrained DFT and transition energy levels for the calculation of excitation and emission energies of pure and defective or doped metal oxides (e.g. TiO2 [1] or ZnO [2,3]) will be presented. Calculations are performed with the hybrid functional B3LYP, as implemented in the CRYSTAL09 code. Reference to the available experimental data will be made whenever possible. [1] C. Di Valentin, A. Selloni, Journal of Physical Chemistry Letters 2011, 2, 2223. [2] F. Gallino, G. Pacchioni, C. Di Valentin, Journal of Chemical Physics, 2010, 133, 144512. [3] H. Qui, F. Gallino, C. Di Valentin, Y. Wang, Physical Review Letters, 2011, 106, 066401.
DI VALENTIN, C. (2013). Excitation and emission energies of pure and defective/doped metal oxides. Intervento presentato a: Frontiers in Modelling Optical Excitations of Materials, Kavli Royal Society International Centre, Chicheley Hall, Chicheley,UK.
Excitation and emission energies of pure and defective/doped metal oxides
DI VALENTIN, CRISTIANA
2013
Abstract
In this talk some examples on the use of constrained DFT and transition energy levels for the calculation of excitation and emission energies of pure and defective or doped metal oxides (e.g. TiO2 [1] or ZnO [2,3]) will be presented. Calculations are performed with the hybrid functional B3LYP, as implemented in the CRYSTAL09 code. Reference to the available experimental data will be made whenever possible. [1] C. Di Valentin, A. Selloni, Journal of Physical Chemistry Letters 2011, 2, 2223. [2] F. Gallino, G. Pacchioni, C. Di Valentin, Journal of Chemical Physics, 2010, 133, 144512. [3] H. Qui, F. Gallino, C. Di Valentin, Y. Wang, Physical Review Letters, 2011, 106, 066401.
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