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

TitleTuning the LUMO level of the acceptor to increase the open-circuit voltage of polymer-fullerene solar cells: A quantum chemical study
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2008
AuthorsMorvillo, P., and Bobeico E.
JournalSolar Energy Materials and Solar Cells
Keywordsacceptor 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

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.


cited By 54