Abstract
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 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.
Original language | English (US) |
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Pages (from-to) | 1523-1531 |
Number of pages | 9 |
Journal | Molecular Simulation |
Volume | 43 |
Issue number | 18 |
DOIs | |
State | Published - Jun 18 2017 |
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Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells
Hilal, R. (Creator), Aziz, S. G. (Creator), Osman, O. I. (Creator), Bredas, J.-L. (Creator), Hilal, R. (Creator), Aziz, S. G. (Creator) & Osman, O. I. (Creator), figshare, 2017
DOI: 10.6084/m9.figshare.5117317.v1, http://hdl.handle.net/10754/663825
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