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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 75: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions IV (joint session O/CPP/DS/HL)

CPP 75.8: Vortrag

Mittwoch, 18. März 2020, 17:00–17:15, GER 38

Calculation of current-induced heating and vibrational instabilities in single molecule circuits — Giuseppe Foti and •Hector Vazquez — Inst. of Physics, Academy of Sciences of the Czech Rep., CZ

Current-induced heating in molecular wires arises from the interaction between tunneling electrons and localized vibrations. Vibrational instabilities occur when excitation of molecular vibrations is not balanced by dissipation mechanisms, and can lead to the breakdown of the junction. In this talk I will address predictions for vibrational instabilities in single molecule junctions with separated unoccupied resonances. We use DFT-NEGF to study the electronic structure of the junction under an applied bias, while rates of absorption and emission of vibrations are calculated using kinetic equations [1,2]. We find and characterize several unstable modes. These results are then generalized using model calculations to generate a stability diagram of the junction under bias [3]. The talk will discuss the effect of a self-consistent treatment of electron-vibration interaction, and highlight the role played by the structure of the electron-vibration coupling matrix. Our work reveals the interplay of electronic structure and electron-vibration coupling in a broad class of molecular wires.

[1] J-T Lü, P. Hedegaard and M. Brandbyge, Phys. Rev. Lett. 107, 046801 (2011).

[2] G. Foti and H. Vázquez, J. Phys. Chem. C 121, 1082 (2017).

[3] G. Foti and H. Vázquez, J. Phys. Chem. Lett. 9, 2791 (2018).