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Influence of Molecular Polarizability on the Active Layer of Organic Photovoltaic Cells: A case study of Poly(3-hexylthiophene)

dc.contributor.authorCornah, Bennie Elizabeth
dc.date.accessioned2017-05-12T11:05:04Z
dc.date.available2017-05-12T11:05:04Z
dc.date.issued2013-05-13
dc.identifier.urihttp://repository.aust.edu.ng:8080/xmlui/handle/123456789/578
dc.description.abstractThe complexity of the microstructure of the active layer in organic photo- voltaics (OPVs) poses a unique challenge in improving the efficiency of OPV devices. Molecular dynamics (MD) simulation provides a direct route to determining this microstructure. However, for a donor material like poly (3- hexylthiophene), (P 3HT ) n , approximations made in all previous force field for MD simulation has been the neglect of explicit polarization. We looked at the morphology of (P 3HT ) n using MD simulations at different temperatures where we confirmed the semi-crystalline behavior of P3HT between temper- atures of 300 K and 400 K. In line with this, we developed force fields from ab initio data with and without inclusion of explicit molecular polarizability for dimers of (P 3HT ) 1 with monomers optimized at the MP2/cc-pvtz level.en_US
dc.description.sponsorshipAUSTen_US
dc.language.isoenen_US
dc.subjectCornah Bennie Elizabethen_US
dc.subjectDr Akin-Ojo Omololuen_US
dc.subjectPoly(3-hexylthiophene)en_US
dc.subjectOrganic Photovoltaic Cellsen_US
dc.subjectMolecular Polarizabilityen_US
dc.subject2013 Theoretical Physics Thesesen_US
dc.titleInfluence of Molecular Polarizability on the Active Layer of Organic Photovoltaic Cells: A case study of Poly(3-hexylthiophene)en_US
dc.typeThesisen_US


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  • Theoretical and Applied Physics55

    This collection contains selected research work by Theoretical and Applied Physics Students at the master's level, from 2009-2022.

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