Theoretical study of aromatic-antiaromatic pairs as material in organic solar cells of double light harvesting

Highlights: • Antiaromatic and aromatic molecules are proposed for OSCs. • The best pair is pentacene as donor and benzo[g]benz[6,7]indeno[1,2-b]fluorene as acceptor. • Aromatic and antiaromatic interfaces could be effective in efficient OSCs. Molecular light harvesting components of organic solar cells containing antiaromatic and aromatic molecules as organic semiconductors were studied. We found that antiaromatic molecules with indacene core can act as acceptors looking for new options to assemble donor/acceptor interfaces. This is supported by their properties such as molecular orbitals energies, rigid fused core that could promote π-π intermolecular interactions imparting ordered nanostructures, that let high charge mobility thanks to their properly low reorganization energy and the optimum energy offsets of the donor/acceptor interfaces. It was found that pentacene might be an excellent donor and the benzo[g]benz[6,7]indeno[1,2-b]fluorene could act as an acceptor.