Theoretical investigation of new organic materials for applications in organic solar cells

摘要

Novel designed organic compounds donor-acceptor-$pi$-acceptor (D-A’-$pi$-A) used for Bulk Heterojunction organic solar cells (BHJ) based on indoline compounds as a donor, were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. This study includes the predicting of the energy of HOMO, LUMO levels and the gap energy, the Voc (open circuit voltage) and ʎ max of absorption and other quantum parameters. The results show that the study of the structural, electronic and optical properties of these compounds as good candidates for use in photovoltaic applications.