Computational design and selection of optimal organic photovoltaic materials

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dc.contributor.authorO'Boyle, Noel M.
dc.contributor.authorCampbell, Casey M.
dc.contributor.authorHutchison, Geoffrey R.
dc.contributor.funderHealth Research Boarden
dc.date.accessioned2012-11-08T14:47:26Z
dc.date.available2012-11-08T14:47:26Z
dc.date.copyright2011
dc.date.issued2011-08
dc.date.updated2012-10-26T08:59:08Z
dc.description.abstractConjugated organic polymers are key building blocks of low-cost photovoltaic materials. We have examined over 90 000 copolymers using computational predictions to solve the "inverse design" of molecular structures with optimum properties for highly efficient solar cells (specifically matching optical excitation energies and excited-state energies). Our approach, which uses a genetic algorithm to search the space of synthetically accessible copolymers of six or eight monomer units, yields hundreds of candidate copolymers with predicted efficiencies over 8% (the current experimental record), including many predicted to be over 10% efficient. We discuss trends in polymer sequences and found in the most frequent monomers and dimers in these highly efficient targets and derive design rules for the selection of appropriate donor and acceptor molecules. We show how additional computationally intensive filtering steps can be used, for example, to eliminate targets likely to have poor hole mobilities. Our method effectively targets optimum electronic structure and optical properties far more efficiently than time-consuming serial experiments or computational studies and can be applied to similar problems in other areas of materials science.en
dc.description.sponsorshipHealth Research Board (Grant PD/2009/13)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationO'Boyle, NM; Campbell, CM; Hutchison, GR; (2011) 'Computational Design and Selection of Optimal Organic Photovoltaic Materials'. Journal of Physical Chemistry C, 115 :16200-16210. doi: http://dx.doi.org/10.1021/jp202765cen
dc.identifier.doi10.1021/jp202765c
dc.identifier.endpage16210en
dc.identifier.issn1932-7447
dc.identifier.issued32en
dc.identifier.journaltitleJournal of Physical Chemistry Cen
dc.identifier.startpage16200en
dc.identifier.urihttps://hdl.handle.net/10468/748
dc.identifier.volume115en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.rightsCopyright © 2011 American Chemical Societyen
dc.subjectMolecular force fielden
dc.subjectHeterojunction solar cellsen
dc.subjectEnergy conversion efficiencyen
dc.subjectDensity functional theoryen
dc.subjectGenetic algorithmen
dc.subjectCharge transporten
dc.subjectHeterocyclic oligomersen
dc.subjectReorganisation energyen
dc.subjectVirtual explorationen
dc.subjectGeometric structureen
dc.titleComputational design and selection of optimal organic photovoltaic materialsen
dc.typeArticle (peer-reviewed)en
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