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Tuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study

TitoloTuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study
Tipo di pubblicazioneArticolo su Rivista peer-reviewed
Anno di Pubblicazione2008
AutoriMorvillo, Pasquale, and Bobeico E.
RivistaSolar Energy Materials and Solar Cells
Volume92
Paginazione1192-1198
ISSN09270248
Parole chiaveacceptor molecules, Aromatic hydrocarbons, Bulk heterojunction solar cells, Calculations, Density functional theory, Density-functional (DF), Density-functional theory (DFT), Derivatives, Direct energy conversion, electron acceptors, Elsevier (CO), energy levels, Frontier orbitals, fullerene derivatives, Fullerenes, Heterojunctions, Lowest un occupied molecular orbital (LUMO), MDMO-PPV, methoxy, Molecular modeling, Molecular orbital (MO) calculations, Molecular orbitals, Molecules, Nanostructures, Open-circuit voltage (OCV), phenylenevinylene (A PPE PPV), Photovoltaic cells, Photovoltaic devices, Polymer-fullerene, Probability density function, Quantum chemical studies, Quantum chemistry, reduction potentials, Rockets, Semi-empirical, Semiempirical PM3, Single-point calculations, Solar cells, Solar energy, Solar equipment
Abstract

In the present study, semiempirical and density functional molecular orbital calculations are performed on fullerene derivatives with varying reduction potentials, successfully used as an electron acceptor in bulk heterojunction solar cells. The geometries of all the compounds were optimized with the semiempirical PM3 method. Density functional theory (DFT) single-point calculations, B3LYP/3-21G*, have been carried out with the aim to investigate the energy levels of the frontier orbitals. We have correlated the theoretical lowest unoccupied molecular orbital (LUMO) levels of different fullerenes with the open-circuit voltage of the photovoltaic device based on the blend of poly[2-methoxy-5-(3,7-dimethyloctyloxy)]-1,4-phenylenevinylene (MDMO-PPV) with the acceptor molecules. We have also investigated the influence of new substituents on the LUMO level of the parent fullerene showing the possibility to further increase the open-circuit voltage of the MDMO-PPV:fullerene device. © 2008 Elsevier B.V. All rights reserved.

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cited By 54

URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-47249146849&doi=10.1016%2fj.solmat.2008.04.010&partnerID=40&md5=24feb8f1cc3aa7c8a7bcbdd0ce35c3cb
DOI10.1016/j.solmat.2008.04.010
Citation KeyMorvillo20081192