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https://hdl.handle.net/10316/113430
Title: | First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin | Authors: | Mérgola-Greef, Joëlle Milne, Bruce F. |
Issue Date: | 10-May-2023 | Publisher: | Royal Society of Chemistry | Project: | UIDB/04564/2020 UIDP/04564/2020 |
Serial title, monograph or event: | Physical Chemistry Chemical Physics | Volume: | 25 | Issue: | 18 | Abstract: | Real-space self-interaction corrected (time-dependent) density functional theory has been used to investigate the ground-state electronic structure and optical absorption profiles of a series of linear oligomers inspired by the natural product telomestatin. Length-dependent development of plasmonic excitations in the UV region is seen in the neutral species which is augmented by polaron-type absorption with tunable wavelengths in the IR when the chains are doped with an additional electron/hole. Combined with a lack of absorption in the visible region this suggests these oligomers as good candidates for applications such as transparent antennae in dye-sensitised solar energy collection materials. Due to strong longitudinal polarisation in their absorption spectra, these compounds are also indicated for use in nano-structured devices displaying orientation-sensitive optical responses. | URI: | https://hdl.handle.net/10316/113430 | DOI: | 10.1039/d3cp01140b | Rights: | openAccess |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais I&D CFis - Artigos em Revistas Internacionais |
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Firstprinciples-study-of-electronic-and-optical-properties-in-1dimensional-oligomeric-derivatives-of-telomestatinPhysical-Chemistry-Chemical-Physics.pdf | 1.52 MB | Adobe PDF | View/Open |
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