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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Frontiers Media S.A.
2025-03-01
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| Series: | Frontiers in Photonics |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphot.2025.1535015/full |
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| author | Francesco Scotognella |
| author_facet | Francesco Scotognella |
| author_sort | Francesco Scotognella |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-f1882c8b40d94ecdad5dc7fb6fb53a7c |
| institution | DOAJ |
| issn | 2673-6853 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Photonics |
| spelling | doaj-art-f1882c8b40d94ecdad5dc7fb6fb53a7c2025-08-20T02:52:45ZengFrontiers Media S.A.Frontiers in Photonics2673-68532025-03-01610.3389/fphot.2025.15350151535015Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s functionFrancesco ScotognellaIntroductionThiarubrine 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.https://www.frontiersin.org/articles/10.3389/fphot.2025.1535015/fullpolyynessingle-molecule conductancenonequilibrium Green’s functionmodified Huckel methodlinear carbon chain |
| spellingShingle | Francesco Scotognella Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function Frontiers in Photonics polyynes single-molecule conductance nonequilibrium Green’s function modified Huckel method linear carbon chain |
| title | Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function |
| title_full | Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function |
| title_fullStr | Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function |
| title_full_unstemmed | Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function |
| title_short | Optical and electrical properties of thiarubrine A simulated via the Hückel method and the nonequilibrium Green’s function |
| title_sort | optical and electrical properties of thiarubrine a simulated via the huckel method and the nonequilibrium green s function |
| topic | polyynes single-molecule conductance nonequilibrium Green’s function modified Huckel method linear carbon chain |
| url | https://www.frontiersin.org/articles/10.3389/fphot.2025.1535015/full |
| work_keys_str_mv | AT francescoscotognella opticalandelectricalpropertiesofthiarubrineasimulatedviathehuckelmethodandthenonequilibriumgreensfunction |