Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Organic Electronics and Photovoltaics: Transport of Charges - from Molecules to Devices (joint session with HL, TT)

CPP 16.4: Talk

Tuesday, March 17, 2015, 10:15–10:30, C 130

Quantum Molecular Dynamics Studies of Polymer-based Thermoelectric Materials — •Håkan W. Hugosson, Amina Mirsakiyeva, and Anna Delin — Department of Materials och Nano Physics, Royal Institute of Technology KTH, Stockholm, Sweden

Using modern quantum molecular dynamics methods (QMD), where all the interactions are calculated from an electronic structure method (here density functional theory - DFT), we study the polymer-based thermoelectric material PEDOT and its charge carrying polarons. QMD simulations are parameter-free and enable a direct and potentially unbiased simulation of chemical and physical events. Since temperature is taken into account a sampling of the conformational space is made, also making simulations less biased upon choices of e.g. initial conditions and chosen reaction coordinates. Among these studies we will focus on the theoretical modeling of the properties and dynamics of polarons and bipolarons in PEDOT-oligomers and crystals and the effect of novel dopants in PEDOT.

Organic polymer-based thermoelectric materials (like PEDOT), unlike presently used inorganic thermoelectric materials composed of hazardous elements with low natural abundance, though presently being less efficient, can be mass-produced at a low cost using safer abundant elements.