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Quantum Molecular Dynamical Calculations of PEDOT 12-Oligomer and its Selenium and Tellurium Derivatives
KTH Royal Institute Technology, Sweden.
KTH Royal Institute Technology, Sweden; University of Gavle, Sweden.
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-8845-6296
KTH Royal Institute Technology, Sweden; Uppsala University, Sweden.
2017 (English)In: Journal of Electronic Materials, ISSN 0361-5235, E-ISSN 1543-186X, Vol. 46, no 5, p. 3071-3075Article in journal (Refereed) Published
Abstract [en]

We present simulation results, computed with the Car-Parrinello molecular dynamics method, at zero and ambient temperature (300 K) for poly(3,4-ethylenedioxythiophene) [PEDOT] and its selenium and tellurium derivatives PEDOS and PEDOTe, represented as 12-oligomer chains. In particular, we focus on structural parameters such as the dihedral rotation angle distribution, as well as how the charge distribution is affected by temperature. We find that for PEDOT, the dihedral angle distribution shows two distinct local maxima whereas for PEDOS and PEDOTe, the distributions only have one clear maximum. The twisting stiffness at ambient temperature appears to be larger the lighter the heteroatom (S, Se, Te) is, in contrast to the case at 0 K. As regards point charge distributions, they suggest that aromaticity increases with temperature, and also that aromaticity becomes more pronounced the lighter the heteroatom is, both at 0 K and ambient temperature. Our results agree well with previous results, where available. The bond lengths are consistent with substantial aromatic character both at 0 K and at ambient temperature. Our calculations also reproduce the expected trend of diminishing gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital with increasing atomic number of the heteroatom.

Place, publisher, year, edition, pages
SPRINGER , 2017. Vol. 46, no 5, p. 3071-3075
Keywords [en]
PEDOT; PEDOS; PEDOTe; tellurium; density functional theory; dihedral angle
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-137380DOI: 10.1007/s11664-016-5161-6ISI: 000398937900075OAI: oai:DiVA.org:liu-137380DiVA, id: diva2:1096699
Conference
35th International Conference on Thermoelectrics (ICT)
Note

Funding Agencies|Vetenskapsradet (VR); Royal Swedish Academy of Sciences (KVA); Knut and Alice Wallenberg Foundation (KAW); Carl Tryggers Stiftelse (CTS); Swedish Energy Agency (STEM); Swedish Foundation for Strategic Research (SSF); Erasmus Mundus Action 2 TARGET II consortium

Available from: 2017-05-18 Created: 2017-05-18 Last updated: 2017-06-14

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