Development of Heterocyclic-C61-butyric Acid Methyl Ester/ Pyrazine (HCBM-Pyrazine) acceptor material for organic solar cells applications

Abstract

This paper presents a novel modification on the Phenyl-C61-butyric acid methyl ester (PCBM) for better performance as an acceptor material by introducing a Heterocyclic ring (Pyrazine) in the place of the Phenyl group of the PCBM to form a new acceptor material, Heterocyclic-C61-butyric Acid Methyl Ester/ Pyrazine (HCBM-Pyrazine). The electronic properties for the new material are obtained theoretically through the use of the Density Functional Theory (DFT) method with the help of the Gaussian 16 program. The results show that the HCBM-Pyrazine can create more voltage if used with any donor material. Besides that, it has a considerably higher electron affinity, making it a more efficient electron acceptor than the original PCBM. Furthermore, the results show that both molecules have closer absorption spectrums and reorganization energies.