Predicting solar-cell dyes for cosensitization

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dc.contributor.authorBayliss, SLen_AU
dc.contributor.authorCole, JMen_AU
dc.contributor.authorWaddell, PGen_AU
dc.contributor.authorMcKechnie, Sen_AU
dc.contributor.authorLiu, XGGen_AU
dc.date.accessioned2016-06-17T01:55:35Zen_AU
dc.date.available2016-06-17T01:55:35Zen_AU
dc.date.issued2014-06-03en_AU
dc.date.statistics2016-06-17en_AU
dc.description.abstractA major limitation of using organic dyes for dye-sensitized solar cells (DSCs) has been their lack of broad optical absorption. Cosensitization, in which two complementary dyes are incorporated into a DSC, offers a route to combat this problem. Here we construct and implement a design route for materials discovery of new dyes for cosensitization, beginning with a chemically compatible series of existing laser dyes which are without an anchor group necessary for DSC use. We determine the crystal structures for this dye series and use their geometries to establish the DSC molecular design prerequisites aided by density-functional theory and time-dependent density-functional theory calculations. Based on insights gained from these existing dyes, modified sensitizers are computationally designed to include a suitable anchor group. A DSC cosensitization strategy for these modified sensitizers is predicted, using the central features of highest-occupied and lowest-unoccupied molecular orbital positioning, optical absorption properties, intramolecular charge-transfer characteristics, and steric effects as selection criteria. Through this molecular engineering of a series of existing non-DSC dyes, we predict new materials for DSC cosensitization. © 2014, American Chemical Society.en_AU
dc.identifier.citationBayliss, S. L., Cole, J. M., Waddell, P. G., McKechnie, S., & Liu, X. (2014). Predicting solar-cell dyes for cosensitization. The Journal of Physical Chemistry C, 118(26), 14082-14090. doi: 10.1021/jp501159gen_AU
dc.identifier.govdoc6699en_AU
dc.identifier.issn1932-7447en_AU
dc.identifier.issue26en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Cen_AU
dc.identifier.pagination14082-14090en_AU
dc.identifier.urihttp://www.doi.org/10.1021/jp501159gen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6998en_AU
dc.identifier.volume118en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectDyesen_AU
dc.subjectOrganic compoundsen_AU
dc.subjectMoleculesen_AU
dc.subjectEngineeringen_AU
dc.subjectCalculation methodsen_AU
dc.subjectFunctionsen_AU
dc.titlePredicting solar-cell dyes for cosensitizationen_AU
dc.typeJournal Articleen_AU
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