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Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden.ORCID-id: 0000-0001-9970-5710
Högskolan i Gävle, Akademin för teknik och miljö, Avdelningen för elektronik, matematik och naturvetenskap, Fysik.ORCID-id: 0000-0001-8748-3890
Department Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, Stockholm, Sweden; 4Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology, Stockholm, Sweden.
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden; Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology, Stockholm, Sweden; Department of Physics and Astronomy, Materials Theory Division, Uppsala University, Uppsala, Sweden.
2017 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, nr 13, artikkel-id 134906Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The conducting polymer poly(3,4-ethylenedioxythiophene), or PEDOT, is an attractive material for flexible electronics. We present combined molecular dynamics and quantum chemical calculations, based on density functional theory, of EDOT oligomers and isoelectronic selenium and tellurium derivatives (EDOS and EDOTe) to address the effect of temperature on the geometrical and electronic properties of these systems. With finite size scaling, we also extrapolate our results to the infinite polymers, i.e., PEDOT, PEDOS, and PEDOTe. Our computations indicate that the most favourable oligomer conformations at finite temperature are conformations around the flat trans-conformation and a non-flat conformation around 45° from the cis-conformation. Also, the dihedral stiffness increases with the atomic number of the heteroatom. We find excellent agreement with experimentally measured gaps for PEDOT and PEDOS. For PEDOT, the gap does not increase with temperature, whereas this is the case for its derivatives. The conformational disorder and the choice of the basis set both significantly affect the calculated gaps.

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2017. Vol. 147, nr 13, artikkel-id 134906
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URN: urn:nbn:se:hig:diva-25412DOI: 10.1063/1.4998509ISI: 000412321600030PubMedID: 28987116Scopus ID: 2-s2.0-85031789300OAI: oai:DiVA.org:hig-25412DiVA, id: diva2:1149596
Forskningsfinansiär
Swedish Research CouncilThe Royal Swedish Academy of SciencesKnut and Alice Wallenberg FoundationCarl Tryggers foundation Swedish Energy Agency
Merknad

Ytterligare finansiär:

Swedish Foundation for Strategic Research (SSF) 

Tilgjengelig fra: 2017-10-16 Laget: 2017-10-16 Sist oppdatert: 2022-11-14bibliografisk kontrollert

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Mirsakiyeva, AminaHugosson, Håkan Wilhelm

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