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 language | English |
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Publication status | Published - 4 Apr 2023 |
Event | 15º Encontro Nacional de Química Física - Online Duration: 4 Apr 2023 → 5 Apr 2023 https://xvenqf.events.chemistry.pt/ |
Conference
Conference | 15º Encontro Nacional de Química Física |
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Abbreviated title | 15ENQF |
Period | 4/04/23 → 5/04/23 |
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