Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Organic Electronics and Photovoltaics 3
CPP 40.9: Talk
Thursday, September 8, 2022, 17:30–17:45, H38
Simulation organic semiconductors with tensor network techniques — •Sam Mardazad1, Yihe Xu2, Xuexiao Xang2, Martin Grundner3, Ulrich Schollwöck3, Haibo Ma2, and Sebastian Paeckel3 — 1Heriot-Watt University, Edinburgh — 2School of Chemistry and Chemical Engineering, Nanjing University — 3Department of Physics, Arnold Sommerfeld Center of Theoretical Physics, University of Munich
Organic solar cells provide the possibility to enhance the efficiency and to overcome the Shockley-Queisser limit. In this talk we present results for the simulation of quantum transport effects in a tetracene para dimers, a large organic molecule modelled by a Frenkel-exciton Hamiltonian. We account for the full quantum dynamics going beyond the Born-Oppenheimer approximation. For that purpose we use a new numerically unbiased representation of the molecule's wave function enabling us to compare with experiments, exhibiting good agreement. With this powerful approach we map out a phase diagram aiming and determining the experimental sweet spot yielding the highest charge carrier production rate. Furthermore, we develop a physical picture indicating that the coherent time scale in which most of the yield is generated is driven by a renormalization of the bare modes and make suggestions on how to manipulate this for the development of more efficient organic solar cells.