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|a 10.1021/acs.chemmater.3c02547
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|a eng
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|a Bhattacharjee, Rameswar
|e verfasserin
|4 aut
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| 245 |
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|a Continuous Topological Transition and Bandgap Tuning in Ethynylene-Linked Acene π-Conjugated Polymers through Mechanical Strain
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 21.02.2024
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Published by American Chemical Society.
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|a By variation of the chemical repeat units of conjugated polymers, only discrete tuning of essential physical parameters is possible. A unique property of a class of π-conjugated polymers, where polycyclic aromatic hydrocarbons are linked via ethynylene linkers, is their topological aromatic to quinoid phase transition discovered recently by Cirera et al. and González-Herrero et al., which is controllable in discrete steps by chemical variations. We have discovered by means of density functional theory computations that such a phase transition can be achieved by applying continuous variations of longitudinal strain, allowing us to tune the bond length alternation and bandgap. At a specific strain value, the bandgap becomes zero due to an orbital level crossing between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Our hypothesis provides a perspective on the design of organic electronic materials and provides a novel insight into the properties of a continuous phase transition in topological semiconducting polymers
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|a Journal Article
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|a Kertesz, Miklos
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 36(2024), 3 vom: 13. Feb., Seite 1395-1404
|w (DE-627)NLM098194763
|x 0897-4756
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|g volume:36
|g year:2024
|g number:3
|g day:13
|g month:02
|g pages:1395-1404
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|u http://dx.doi.org/10.1021/acs.chemmater.3c02547
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