The substituent effects of naphthalene diimide as acceptor for organic solar cells: A theoretical study

Abstract The substituent effects of naphthalene diimide ( NDI ) have been investigated by employing the CAM-B3LYP/6-31G(d) and TD-B3LYP/6-31+G(d,p) methods in order to design proper acceptor of solar cell with excellent performances, for example, the suitable frontier molecular orbital (FMO) energies to match those of oligo(thienylenevinylene) derivatives. The simulated results show that the different substituents significantly affect the distribution patterns of FMOs for NDI . The pull substituents could decrease the FMO energies and energy gap of NDI . Introducing the proper substituents to molecule NDI could make their FMOs being suitable for oligo(thienylenevinylene) derivatives. The different substituents significantly affect the absorption spectra of NDI . The electron withdrawing group and/or electron donating group substituents can improve the electron transfer properties of NDI .