Abstract

New materials for applications in energy conversion systems as solar cells or lighting devices, avoiding expensive and scarce metals is desirable, therefore, aluminum corroles appear as alternative, since these compounds are relatively less expensive, and the electronic modulation appears as an interesting tuning to achieve good performance in optical devices. In this sense, this research presents a theoretical study of new aluminum corroles containing electron-withdrawing substituents on the meso-carbons of the macrocycle. The first family of corroles comprises three A3 structures (AlCo1, AlCo2 and AlCo3) that contain NO2-phenyl and CF3-phenyl substituents, and the second family comprises three A2B structures (AlCo4, AlCo5 and AlCo6) with a pyrenyl substituent on the 10 meso-carbon. All the calculations were obtained by Density Functional Theory using B3LYP functional and 6-31G(d,p) basis set for all atoms evaluating their geometrical parameters, absorption properties and injection/transport charge transfer processes. The results show that the corroles have strong absorption processes extended from blue to near infrared region, being favored the absorption shifted to red in A2B structures and with para NO2-phenyl substituents. Furthermore, the calculated charge transfer processes showed interesting values demonstrating that these macrocyclic compounds could be useful for optoelectronic applications such as solar cells or lighting devices. © 2024 Wiley-VCH GmbH.