Electronic Structure, Core-Valence Spectroscopy and Femtosecond Charge Transfer Dynamics of Organic Solar Cells Active Layer Components PTB7-Th and ITIC
Résumé
PTB7-Th tetramer showed only 0.04 eV of difference from the experimental one. With the pentamer of PTB7-Th was possible to achieve the value of the maximum of absorbance in the visible light region by means of TD-DFT calculations, 1.72 eV. And, from REW-TD-DFT calculations, the transitions S (1s) → LUMO (π*) and S (1s) → LUMO (σ*) for both the PTB7-Th monomer and the ITIC molecule, showed less than 1.5 eV of difference from the value obtained experimentally.
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