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ORIGINAL RESEARCH article
Front. Photonics
Sec. Optical Nanostructures
Volume 6 - 2025 | doi: 10.3389/fphot.2025.1535015
Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green's function
Provisionally accepted- Polytechnic University of Turin, Turin, Italy
Thiarubrine A, a fascinating class of linear carbon chains, can be extracted from certain plants and are known for their photolabile pigment properties. In this study, a modified Hückel method to investigate the optical properties of thiarubrine A has been employed, determining its absorption spectrum and wavelength-dependent complex refractive index. Additionally, using the nonequilibrium Green's function formalism, the conductance of a single Thiarubrine A molecule has been derived. Exploiting its photolability, a light-induced switch in singlemolecule conductance has been demonstrated through ultraviolet-visible irradiation, which produces a photoproduct containing a thiophene group. These findings enhance our understanding of the optical properties of naturally occurring polyynes and highlight their potential applications in single-molecule junctions for nanoelectronics.
Keywords: polyynes, Single molecule conductance, nonequilibrium Green's function, Modified Hueckel method, Linear carbon chain
Received: 26 Nov 2024; Accepted: 24 Feb 2025.
Copyright: © 2025 Scotognella. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Francesco Scotognella, Polytechnic University of Turin, Turin, Italy
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