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

Joelle Mergola-Greef, Bruce Milne

Research output: Contribution to conferencePosterpeer-review

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 (with n = 1–10) inspired by the macrocyclic natural product te-lomestatin (Figure1). 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.
Original languageEnglish
Publication statusPublished - 4 Apr 2023
Event15º Encontro Nacional de Química Física - Online
Duration: 4 Apr 20235 Apr 2023
https://xvenqf.events.chemistry.pt/

Conference

Conference15º Encontro Nacional de Química Física
Abbreviated title15ENQF
Period4/04/235/04/23
Internet address

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