Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers

Abstract

This research investigates characterization of low lying excitations of newly designed organic dyes for their local excited and charge transfer-related molecular switching attributes such as donor–acceptor relations against the carbazole bridge. The eight new dyes, having 4 symmetrical (Syn-A–D) and 4 antisymmetric (Anti-A–D) arrangements showed how the push–pull effect can operate to create the charge transfer phenomenon. Their absorption energies ([Formula: see text] for Syn dyes ranged from 2.98 eV to 4.07 eV, with corresponding wavelengths ([Formula: see text] ranging from 304 nm to 415 nm. While for their Anti arrangements, it ranged from 1.62 eV to 3.99 eV, with corresponding [Formula: see text] values as 310–617 nm. Syn-C1 with an ionization potential (IP) of 6.59 eV and an electron affinity (EA) of 2.04 eV can be predicted to be more chemically stable compared to Anti-C2 with an IP of 5.16 eV and an EA of 3.86 eV. Syn-C also has the highest [Formula: see text] (3.24 eV) and [Formula: see text] (22.35 W), indicating that it has the potential to be more chemically stable as compared to the other dyes. The findings of this research contributed to a better understanding of the molecular switching attributes of carbazole-based organic dyes, which could have implications for various applications, including optoelectronics and energy conversion devices.