Show simple item record

dc.contributor.authorHilal, Rifaat
dc.contributor.authorAziz, Saadullah G.
dc.contributor.authorOsman, Osman I.
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2017-10-03T12:49:29Z
dc.date.available2017-10-03T12:49:29Z
dc.date.issued2017-06-18
dc.identifier.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.
dc.identifier.issn0892-7022
dc.identifier.issn1029-0435
dc.identifier.doi10.1080/08927022.2017.1332409
dc.identifier.urihttp://hdl.handle.net/10754/625620
dc.description.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.
dc.description.sponsorshipThis Project was funded by the Deanship of Scientific Research (DSR) at King Abdulaziz University, Jeddah, [grant number 130-434-D1435].
dc.publisherInforma UK Limited
dc.relation.urlhttp://www.tandfonline.com/doi/full/10.1080/08927022.2017.1332409
dc.subjectabsorption spectra
dc.subjectdensity functional theory
dc.subjectDye-sensitised solar cells
dc.subjectD–π–A
dc.subjectorganic dyes
dc.titleTime dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMolecular Simulation
dc.contributor.institutionChemistry Department, Faculty of Science, Cairo University, Giza, Egypt
dc.contributor.institutionChemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia
dc.contributor.institutionSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USA
kaust.personBredas, Jean-Luc
display.relations<b> Is Supplemented By:</b> <br/> <ul> <li><i>[Dataset]</i> <br/> . DOI: <a href="https://doi.org/10.6084/m9.figshare.5117317.v1">10.6084/m9.figshare.5117317.v1</a> HANDLE: <a href="http://hdl.handle.net/10754/663825">10754/663825</a></li></ul>
dc.date.published-online2017-06-18
dc.date.published-print2017-12-12


This item appears in the following Collection(s)

Show simple item record