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

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

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 languageEnglish (US)
Pages (from-to)1523-1531
Number of pages9
JournalMolecular Simulation
Volume43
Issue number18
DOIs
StatePublished - Jun 18 2017

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