Abstract
A series of new perylene diimide derivatives as acceptors for organic solar cell are built to improve the efficiency. The geometry structures, frontier molecular orbital energies, absorption spectra and charge transport properties of derivatives were predicted by the density functional theory methods. The calculated results revealed that the cinnamenyl and phenylethynyl affect the electronic density contours of frontier molecular orbitals significantly. The cinnamenyl substituent shows a small highest occupied molecular orbital–lowest unoccupied molecular orbital gap corresponding to red shifts of the absorption spectra. The phenylethynyl substituent displays the smallest reorganisation energy among these designed molecules.
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