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

• Published in: Journal of molecular structure Vol. 1271; p. 134025
• Main Authors: Haseena, Sheik, Maiyelvaganan, K. Rudharachari, Prakash, Muthuramalingam, Ravva, Mahesh Kumar
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.01.2023
• Subjects: Cyclocarbon; Density functional theory; Electron acceptors; NICS and AIM; Organic solar cells; NICS and AIM; Density functional theory; Electron acceptors; Cyclocarbon; Organic solar cells
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.134025

•The electron density features and aromaticity of all-carbon ring C18 using state-of-the-art DFT methods.•We have clearly shown the interplay between molecular packing and exciton delocalization properties in the various pentacene-C18 donor-acceptor interfaces.•The larger separation between hole and electron wavefunctions and higher charge transfer state energies facilitate efficient exciton dissociation in the edge-on configurations. 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. [Display omitted]