New non-fullerene electron acceptors-based on quinoxaline derivatives for organic photovoltaic cells: DFT computational study

In this work, we develop a new non-fullerene electron acceptor for organic photovoltaic cells. Precisely, we present a computational study of new engineered molecules-based quinoxaline derivative (R, C1-C5) using density functional theory (DFT) and time dependent-density functional theory (TD-DFT). In particular, we investigate the frontier molecular orbitals (FMOs), density of states (DOS) analysis, molecular electrostatic potential (MEP), global reactivity descriptors, dipole moment, charge mobilities and optical properties of designed compounds. Among others, we find that all engineered compounds involve a small band gap, good optical aspects and charge mobilities. Considering PTB7-Th as an electron donor, we study the photovoltaic properties of novel acceptors. Consequently, designed compounds provide a strong charge conduction ability and effective electron transport from the donor to the acceptor. The obtained results encourage to test experimentally such molecules which could enhance the performance of non-fullerene organic photovoltaic cells. [Display omitted] •Novel non-fullerene electron acceptors-based quinoxaline derivatives for organic photovoltaic cells have been designed.•The designed compounds show a strong charge conduction ability.•Efficient electron transfer from the donor PTB7-Th to the engineered acceptors.