Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2017-06-18
Print Publication Date2017-12-12
Permanent link to this recordhttp://hdl.handle.net/10754/625620
MetadataShow full item record
AbstractWe 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.
CitationHilal R, Aziz SG, Osman OI, Bredas J-L (2017) Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells. Molecular Simulation: 1–9. Available: http://dx.doi.org/10.1080/08927022.2017.1332409.
SponsorsThis Project was funded by the Deanship of Scientific Research (DSR) at King Abdulaziz University, Jeddah, [grant number 130-434-D1435].
PublisherInforma UK Limited