Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells Rifaat Hilal Saadullah G. Aziz Osman I. Osman Jean-Luc Bredas 10.6084/m9.figshare.5117317.v1 https://tandf.figshare.com/articles/journal_contribution/Time_dependent_density_functional_theory_characterization_of_organic_dyes_for_dye-sensitized_solar_cells/5117317 <p>We aim at providing better insight into the parameters that govern the intramolecular charge transfer (ICT) and photo-injection processes in dyes for dye-sensitised solar cells (DSSC). Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are utilized to study the geometry, electronic structure, electrostatic potential (ESP) and absorption spectrum, for a representative donor-π bridge-acceptor (D–π–A) dye for DSSC. The coplanar geometry of the dye (D1) facilitates strong conjugation and considerable delocalization originating the π CT interaction from donor to acceptor orbitals and the hyper-conjugative interactions involving Rydberg states. A model simulating the adsorption of the dye on the TiO<sub>2</sub> surface is utilized to estimate binding energies. The effect of fluorine substituents in the π-spacer on the quantum efficiency of DSSCs was investigated. Gibb’s free energy values, redox potentials, excited state lifetime, non-linear optical properties (NLO) and driving forces for D1 and its fluorinated derivatives were computed.</p> 2017-06-19 04:48:27 Dye-sensitised solar cells density functional theory D–π–A organic dyes absorption spectra