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Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations
KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Electrum 229, SE-16440 Kista, Sweden..
Univ Gavle, Dept Elect Math & Nat Sci, SE-80176 Gavle, Sweden..
KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.;KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden..
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 13, article id 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 degrees 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
AMER INST PHYSICS , 2017. Vol. 147, no 13, article id 134906
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-337110DOI: 10.1063/1.4998509ISI: 000412321600030OAI: oai:DiVA.org:uu-337110DiVA, id: diva2:1168875
Funder
Swedish Research CouncilThe Royal Swedish Academy of SciencesKnut and Alice Wallenberg FoundationCarl Tryggers foundation Swedish Energy AgencySwedish Foundation for Strategic Research Available from: 2017-12-21 Created: 2017-12-21 Last updated: 2017-12-21Bibliographically approved

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