Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 9: Organic Electronics and Photovoltaics I - Charge Transport and Electronic Devices

CPP 9.5: Vortrag

Montag, 1. April 2019, 16:30–16:45, H18

Calculating electron - phonon coupling with density functional theory to describe polaron dynamics — •Oliver Stauffert¹, Roman Krems², Mona Berciu², and Michael Walter¹ — ¹Physikalisches Institut, Universität Freiburg, Hermann-Herder-Str. 3, D-79104 Freiburg, Germany — ²University of British Columbia Faculty of Science

In order to investigate on novel materials, we describe electronic struc- tures for organic molecules, with density functional theory (DFT). Hereby we are especially interested in couplinging of electronic and nuclear degrees of freedom to investigate polaron phenomena. These have been proposed based on the Su-Schrieffer-Heeger (SSH) Hamiltonion and might lead to superconducting states. We use DFT calculations to obtain the SSH pa- rameters of polyacetylene and its derivatives in order to explore a set of possible materials with strong electron-phonon coupling. Our results predict an increase of the coupling parameter through stretching of the chain or by substitution of the hydrogens by other side groups. With the new insight gained in the electron phonon coupling within these simple chains, one might improve the understanding of polarons in more complex materials and take a step towards the direction of high temperature superconductors.