Abstract
AbstractIn this letter quantum chemical calculations are performed on fullerene derivatives with varying reduction potentials, successfully used as electron acceptor in bulk heterojunction solar cells with the aim to investigate the energy levels of the frontier orbitals. We have successfully correlated the theoretical lowest unoccupied molecular orbital (LUMO) levels of different fullerenes with the open circuit voltage of the photovoltaic device based on the polymer–fullerene blend. We have also proposed a new fullerene silirane derivative with a raised LUMO level useful to increase the open circuit voltage of a polymer solar cell. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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