Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 62: Organic Electronics and Photovoltaics III (joint session CPP/DS/HL/O, organized by CPP)

CPP 62.3: Vortrag

Freitag, 11. März 2016, 10:00–10:15, H40

Quantum Molecular Dynamical Calculations of Poly(3,4-ethylenedioxythiophene) and its derivatives — •Amina Mirsakiyeva, Håkan W. Hugosson, and Anna Delin — KTH Royal Institute of Technology, Department of Material and Nanophysics, SE-16440, Sweden

Organic thermoelectrics (TE) are materials with the ability to produce an electrical current from a temperature gradient (the so-called Seebeck effect) and the advantages of organic compounds, such as less toxicity. Organic TE are based on conductive polymers where the conjugation between double and single bonds creates the π-bonds overlapping and consequently allows charge carriers transport along the polymer backbone. Up to this date, the most studied organic TE material is poly(3,4-ethylenedioxythiophene) (PEDOT). Its transparency, high stability in the oxidized state and ability to form water-soluble polyelectrolytes bring it to the leading position in industry. The success of PEDOT makes also its selenium (PEDOS) and tellurium (PEDOTe) derivatives promising thermoelectric materials. Here, we present theoretical calculations of PEDOS and PEDOTe. We determined structures of the polymer chains of PEDOS and PEDOTe, investigated HOMO and LUMO and calculated point-charge distributions along the polymer backbone. Our analysis aims at finding the localization of a polaron, i.e. the electronic excitation resulting in localized structural changes and charge accumulation. Such a deeper atomistic understanding of the processes inside thermoelectric materials will hopefully allow an improvement of the thermoelectric qualities of conductive polymers.