Freiburg 2019 – wissenschaftliches Programm

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FM: Fall Meeting

FM 63: Poster: Enabling Technologies: Quantum Materials, Quantum Dots, Quantum Wires, Point Contacts and Superconducting Systems

FM 63.9: Poster

Mittwoch, 25. September 2019, 16:30–18:30, Tents

Quantum transport through molecular nanojunctions with conical intersections — •Christoph Kaspar and Michael Thoss — Albert-Ludwigs-Universität, Freiburg, Germany

A conical intersection corresponds to a crossing of two potential energy surfaces in the configuration space of a polyatomic molecule. In the vicinity of the crossing, the coupling between the electronic states diverges resulting in the breakdown of the Born-Oppenheimer approximation [1]. As a consequence, the dynamics of electrons and nuclei is strongly correlated, which can have impact on electron transport through the molecule [2]. In this contribution, we theoretically investigate the characteristics of quantum transport through a molecule exhibiting a conical intersection. To this end, we consider a model for a molecular junction and employ the hierarchical quantum master equation approach, which generalizes perturbative master equation methods by including higher-order contributions as well as non-Markovian memory [3,4]. We show that the transport characteristics is strongly influenced by the interaction with the vibrational modes. In particular, the scenario of two degenerate electronic states coupled to two degenerate vibrational modes leads to interesting new phenomena [2].
[1] Domcke et al., Conical Intersections (World Scientific, 2011)
[2] Schultz et al., Phys. Rev. B 77, 0753223 (2008)
[3] Härtle et al., Phys. Rev. B 98, 081404 (2018)
[4] Schinabeck et al., Phys. Rev. B 94, 201407R (2016)