From Molecules to Devices: A DFT/TD-DFT Study of Dipole Moment and Internal Reorganization Energies in Optoelectronically Active Aryl Azo Chromophores

Abstract

The present paper elicits a very useful, computational exploration of molecular architectonics of benzothiazole scaffold. The investigation elucidates hopping transport phenomenon in donor–acceptor ensembles lying within a same molecule, comprising an azo group as the core entity. In depth electronic and charge transfer behavior of certain substituted aryl azo benzothiazoles (organic π conjugated) considering notions of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) has been investigated. Moreover, the effect of structural variation in aryl azo moiety (−CF3, −SCH3) in presence/absence of solvent has been examined. Also, the impact of disparate solvents namely, polar protic, polar aprotic, and nonpolar solvents has been deduced. Interestingly, results indicate that (E)-2-((4-(trifluoromethyl)phenyl)diazenyl)benzo[d]thiazole (BAF) and (E)-2-(phenyldiazenyl)benzo[d]thiazole (BAB) have affirmed to be the promising candidates for the organic charge transfer material in or...