Exploring the optical and photovoltaic changeover for carbazole-bridge push-pull switches against their local excitations and charge transfers
Document Type
Journal Article
Publication Title
Journal of Computational Biophysics and Chemistry
Publisher
World Scientific
School
School of Engineering
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 (E) for Syn dyes ranged from 2.98 eV to 4.07 eV, with corresponding wavelengths ( max) ranging from 304 nm to 415 nm. While for their Anti arrangements, it ranged from 1.62 eV to 3.99 eV, with corresponding max 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 Voc (3.24 eV) and Pmax (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.
DOI
10.1142/S2737416523500710
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Comments
Hassan, A. U., Sumrra, S. H., Mohyuddin, A., Imran, M., & Ali, A. (2024). Exploring the optical and photovoltaic changeover for carbazole-bridge push-pull switches against their local excitations and charge transfers. Journal of Computational Biophysics and Chemistry. Advance online publication. https://doi.org/10.1142/S2737416523500710