Abstract
The approximate CNDOL Fockian, together with the configuration interaction of single excitations ([CIS|CNDOL/21]), is applied to investigate the electronic properties of three different kinds of donors (D) considered suitable for photovoltaic devices, either as isolated systems or complexed with fullerene (C60) as potential acceptors (A). Calculated charge maps, together with the Coulomb-exchange term of CIS lowest transitions, are used to understand the electronic topology and possible behaviour of D-A excitons. The effects of varying donor structures are compared. The lowest excitation energies of the donor-C60 complexes arise from electron densities localised at the central ring units in the donors. Nevertheless, C60 does not always participate in electron sharing upon excitation. It sometimes acts only as a structural companion for enhancing or not the exciton capability to provide adequate photoelectric power conversion efficiencies. The [CIS|CNDOL/21] method is validated as a valuable tool for modelling structure-related properties of molecular excitons and for predicting the performance of D–A materials in relatively big supramolecular systems. It is shown that multi-electron CIS wavefunctions are at least as useful as one-electron molecular orbitals to describe charge-transfer properties of excitons and provide a physical picture of the whole electron density.
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