Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 80: Transport: Molecular Electronics (joint session with TT, CPP, HL, MA, O)

CPP 80.5: Vortrag

Freitag, 20. März 2015, 10:30–10:45, H 0110

Quantum interference in thermoelectric molecular junctions: A toy model perspective — •Daijiro Nozaki¹, Stas. M. Avdoshenko², Haldun Sevinçli³, and Gianaurelio Cuniberti^1,4,5 — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, Germany — ²Department of Chemistry and Institute for Computational Engineering and Sciences, University of Texas at Austin, USA — ³Department of Materials Science and Engineering, Izmir Institute of Technology, Turkey — ⁴Dresden Center for Computational Materials Science (DCCMS), TU Dresden, Germany — ⁵Center for Advancing Electronics Dresden (cfAED), TU Dresden, Germany

In order to reveal the relationship between the line shape of the transmission spectra affected by quantum interference and the electronic structures, we consider a homogeneous toy model where all on-site energies are identical and model four types of molecular junctions due to their topological connectivities. We systematically analyze their transmission spectra, density of states, and thermoelectric properties. Even without the degree of freedom for on-site energies an asymmetric Fano peak could be realized in the homogeneous systems with the cyclic configuration. We also calculate the thermoelectric properties of the model systems with and without fluctuation of on-site energies. Even under the fluctuation of the on-site energies, the finite thermoelectrics are preserved for the Fano resonance, thus cyclic configuration is promising for thermoelectric applications.

[1] D. Nozaki, H. Sevinçli, S. M. Avdoshenko, G. Cuniberti,

J. Appl. Phys. 117, 074308 (2014).