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.
Original language | English |
---|---|
Pages (from-to) | 12744-12753 |
Number of pages | 9 |
Journal | Physical Chemistry Chemical Physics |
Volume | 25 |
Issue number | 18 |
DOIs | |
Publication status | Published - 24 Apr 2023 |
Bibliographical note
Open Access via the RSC AgreementAcknowledgements
The authors acknowledge financial support from the Industrial Biotechnology Innovation Centre (IBioIC, doctoral training grant BB/W059899/1). This work was also supported by national funds from the Portuguese FCT – Fundação para a Ciência e a Tecnologia, I. P., within the projects UIDB/04564/2020 and UIDP/04564/2020. The authors thank the Laboratory for Advanced Computing (LCA) of the University of Coimbra, Portugal for technical support. The authors would also like to acknowledge the support of the Maxwell Compute Cluster funded by the University of Aberdeen. All 2D chemical structures in this work were created using Marvin version 23.1, ChemAxon (https://www.chemaxon.com).
Fingerprint
Dive into the research topics of 'First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin'. Together they form a unique fingerprint.Equipment
-
Marine Biodiscovery Centre
Marcel Jaspars (Manager)
The Marine Biodiscovery CentreResearch Facilities: Facility