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Quantum Molecular Dynamical Calculations of PEDOT 12-Oligomer and its Selenium and Tellurium Derivatives
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics.
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics. Univ Gävle, Sweden.ORCID iD: 0000-0001-8748-3890
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics. KTH, Centres, SeRC - Swedish e-Science Research Centre. Uppsala Univ, Sweden.ORCID iD: 0000-0001-7788-6127
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
Keyword [en]
PEDOT, PEDOS, PEDOTe, tellurium, density functional theory, dihedral angle
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-208238DOI: 10.1007/s11664-016-5161-6ISI: 000398937900075Scopus ID: 2-s2.0-85001037983OAI: oai:DiVA.org:kth-208238DiVA, id: diva2:1115837
Conference
35th International Conference on Thermoelectrics (ICT), 2016, Wuhan, PEOPLES R CHINA
Note

QC 20170627

Available from: 2017-06-27 Created: 2017-06-27 Last updated: 2017-09-28Bibliographically approved
In thesis
1. Electronic and optical properties of conducting polymers from quantum mechanical computations
Open this publication in new window or tab >>Electronic and optical properties of conducting polymers from quantum mechanical computations
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

    Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. Hence, the field of conductive polymers is experiencing lack of understanding of mechanisms occurring in the polymers. In this PhD thesis, the aim is to increase understanding of conductive polymers by performing theoretical calculations.       

The polymers poly(3,4-ethylenedioxythiophene) (PEDOT) together with its selenium (PEDOS) and tellurium (PEDOTe) derivatives, poly(p-phenylene) (PPP) and naphthobischalcogenadiazoles (NXz) were studied. Several computational methods were applied for analysis of mentioned structures, including density functional theory (DFT), tight-binding modelling (TB), and Car-Parrinello molecular dynamics (CPMD) calculations. The combination of CPMD and DFT calculations was applied to investigate the PEDOT, PEDOS and PEDOTe. The polymers were studied using four different functionals in order to investigate the full picture of structural changes, electronic and optical properties. Temperature effects were studied using molecular dynamics simulations. Wide statistics for structural and molecular orbitals analysis were collected.        

The TB method was employed for PPP. The formation and motion of the excitations, polarons and bipolarons, along the polymer backbone was investigated in presence of electric and magnetic fields. The influence of non-magnetic and magnetic impurities was determined.       

The extended π-conjugated structures of NXz were computed using B3LYP and ωB97XD functionals in combination with the 6-31+G(d) basis set. Here, the structural changes caused by polaron formation were analyzed. The combined analysis of densities of states and absorption spectra was used for understanding of the charge transition.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2017. p. 54
Series
TRITA-FYS, ISSN 0280-316X ; 2017:59
Keyword
density functional theory, DFT, Car-Parrinello molecular dynamics, CPMD, tigh-binding, poly(3, 4-ethylenedioxythiophene), PEDOT, selenium, PEDOS, tellurium, PEDOTe, poly(p-phenylene), poly(para-phenylene), poly(1, 4-phenylene), naphthobischalcogenadiazoles
National Category
Condensed Matter Physics Polymer Chemistry
Research subject
Physics
Identifiers
urn:nbn:se:kth:diva-214979 (URN)978-91-7729-529-7 (ISBN)
Public defence
2017-10-27, Sal C, Kistagången 16, Kista, 10:00 (English)
Opponent
Supervisors
Note

QC 20170928

Available from: 2017-09-28 Created: 2017-09-27 Last updated: 2017-09-28Bibliographically approved

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Hugosson, Håkan W.Delin, Anna

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