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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
University of Gävle, Faculty of Engineering and Sustainable Development, Department of Electronics, Mathematics and Natural Sciences, Physics.
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 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 13, 134906Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2017. Vol. 147, no 13, 134906
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:hig:diva-25412DOI: 10.1063/1.4998509ISI: 000412321600030PubMedID: 28987116Scopus ID: 2-s2.0-85031789300OAI: oai:DiVA.org:hig-25412DiVA: diva2:1149596
Funder
Swedish Research CouncilThe Royal Swedish Academy of SciencesKnut and Alice Wallenberg FoundationCarl Tryggers foundation Swedish Energy Agency
Note

Ytterligare finansiär:

Swedish Foundation for Strategic Research (SSF) 

Available from: 2017-10-16 Created: 2017-10-16 Last updated: 2017-11-24Bibliographically approved

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