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arXiv · 2302.13058

First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin

Joelle Mergola-Greef·Bruce F. Milne
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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 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.

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Joelle Mergola-Greef, Bruce F. Milne. 2023-02-25. First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin. https://doi.org/10.1039/d3cp01140b

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