Cyclo[18]carbon‐A new class of electron acceptor for organic solar cells applications

Abstract

The all-carboatomic ring, cyclo[18]carbon (C18), has the potential to act as an electron acceptor due to promising electronic and optical properties. In this study, we first illustrated the geometrical, electronic, and excited-state properties of C18 using various hybrid and long-range corrected density functional theory (DFT) methods. Further, we studied the nature of intermolecular interactions between dimers of C18 to gain insights into packing configurations of cyclo[18] in dimer and trimer configurations. Also, using the state-of-the-art DFT methods, we have reported the thorough characterization of the lowest excited-state (i.e. charge-transfer state) in various donor-acceptor model complexes based on pentacene and C18. We established an interplay between the molecular packing of C18 and pentacene molecules on the energy of charge transfer state. All these results could help in the designing of more efficient organic solar cells.