Study of the frontier molecular orbitals of an acceptor molecule system: BTP-4F-T2C8, BTP-4F-T2EH, and BTP-4F-T3EH

Abstract

Non-Fullerene-Acceptors (NFA’s) are a type of acceptor molecules widely used for the manufacture of organic solar cells (OSC). Due to its benefits and advantages over its Fullerene-Acceptors (FA) counterparts, these have become the point of interest in the field of organic photovoltaic technology. In the present theoretical study, electron structure calculations were performed on the frontier molecular orbitals (FMO) of a system of acceptor molecules used in the synthesis of organic solar cells called: BTP-4F-T2C8, BTP-4F-T2EH and BTP-4F-T3EH. The results demonstrate a good trend and approach to the LUMO orbitals of each NFA. With the above it was possible to calculate other parameters such as electron affinities and ionization energies, demonstrating that the electronic structure of the BTP-4F-T3EH gives it a greater accepting capacity. In addition, absorption spectra were successfully obtained, whose maximum wavelengths closely match the highest peaks of the experimental spectrum. This demonstrates that the selection of the method used can successfully replicate other optical aspects.