Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells. Issue 18 (12th December 2017)

• Record Type: Journal Article
• Authors: Hilal, Rifaat; Aziz, Saadullah G.; Osman, Osman I.; Bredas, Jean-Luc
• Is Part Of: Molecular simulation. Volume 43:Issue 18(2017)
• Page Start: 1523
• Page End: 1531
• Publication Date: 2017-12-12
• Subjects: Dye-sensitised solar cells -- density functional theory -- D–π–A -- organic dyes -- absorption spectra; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2017.1332409
• Languages: English
• ISSNs: 0892-7022

Abstract

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 TiO2 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.