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Quantum Molecular Dynamical Calculations of PEDOT 12-Oligomer and its Selenium and Tellurium Derivatives
Material and Nanophysics Department, 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. Material and Nanophysics Department, KTH Royal Institute of Technology, Kista, Sweden.
Material and Nanophysics Department, KTH Royal Institute of Technology, Kista, Sweden; Swedish e-Science Research Center, KTH, Stockholm, Sweden; Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
2017 (Engelska)Ingår i: Journal of Electronic Materials, ISSN 0361-5235, E-ISSN 1543-186X, Vol. 46, nr 5, s. 3071-3075Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2017. Vol. 46, nr 5, s. 3071-3075
Nyckelord [en]
Aromatization; Atoms; Charge distribution; Density functional theory; Molecular dynamics; Molecular orbitals; Selenium; Tellurium; Tellurium compounds; Temperature, Dynamical calculations; Highest occupied molecular orbital; Lowest unoccupied molecular orbital; Molecular dynamics methods; PEDOS; PEDOT; PEDOTe; Poly-3, 4-ethylenedioxythiophene, Dihedral angle
Nationell ämneskategori
Elektroteknik och elektronik
Identifikatorer
URN: urn:nbn:se:hig:diva-23282DOI: 10.1007/s11664-016-5161-6ISI: 000398937900075Scopus ID: 2-s2.0-85001037983OAI: oai:DiVA.org:hig-23282DiVA, id: diva2:1064247
Konferens
35th International Conference on Thermoelectrics (ICT), Wuhan, China, 2016
Forskningsfinansiär
VetenskapsrådetKungliga VetenskapsakademienKnut och Alice Wallenbergs StiftelseCarl Tryggers stiftelse för vetenskaplig forskning Energimyndigheten
Anmärkning

Funders: Vetenskapsradet (VR), The Royal Swedish Academy of Sciences (KVA), the Knut and Alice Wallenberg Foundation (KAW), Carl Tryggers Stiftelse (CTS), Swedish Energy Agency (STEM), Swedish Foundation for Strategic Research (SSF), and Erasmus Mundus Action 2 TARGET II consortium

Tillgänglig från: 2017-01-12 Skapad: 2017-01-11 Senast uppdaterad: 2018-03-13Bibliografiskt granskad

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