Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function
IntroductionThiarubrine A, a fascinating class of linear carbon chains, can be extracted from certain plants and are known for their photolabile pigment properties.MethodsIn this study, a modified Hückel method to investigate the optical properties of thiarubrine A has been employed, determining its...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2025-03-01
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| Series: | Frontiers in Photonics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphot.2025.1535015/full |
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| Summary: | IntroductionThiarubrine A, a fascinating class of linear carbon chains, can be extracted from certain plants and are known for their photolabile pigment properties.MethodsIn 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.Results and discussionLight absorption, complex refractive index dispersion, and conductance of thiarubrine A have been simulated. Exploiting its photolability, a light-induced switch in single-molecule 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. |
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| ISSN: | 2673-6853 |