Regensburg 2019 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 19: Thermoelectricity

HL 19.1: Talk

Tuesday, April 2, 2019, 11:30–11:45, H33

Simulating time dependent thermoelectric transport with t-Kwant — •Phillipp Reck, Adel Kara Slimane, and Geneviève Fleury — SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif sur Yvette Cedex, France

Recent theoretical works suggest that the thermoelectric efficiency of a nanodevice could be greatly enhanced if it is suddenly pushed out of equilibrium with the use of an external time-dependent parameter [1-3]. In those studies, quantum dot models were considered and the thermoelectric properties were calculated analytically with a non equilibrium Green’s function (NEGF) approach. Instead, we are developing an extension to the t-Kwant library [4] which will enable us to study numerically time-dependent thermoelectric transport in arbitrary (non-interacting) tight-binding models. It is based on a wave function approach, equivalent to the NEGF approach but drastically more efficient from a numerical point of view.

In this talk I will briefly introduce t-Kwant and discuss how to generalize it to thermoelectric transport. I will show that we reproduce previous results in the literature within derived the NEGF formalism for the resonant level model [1,5] and discuss first results for the dynamic thermoelectric transport in more complicated nanodevices.

[1] A. Crépieux et al., Phys. Rev. B 83, 153417 (2014)

[2] H. Zhou et al., Scientific Reports 5, 14870 (2015)

[3] A.-M. Daré and P. Lombardo, Phys. Rev. B 93, 035303 (2016)

[4] B. Gaury et al., Physics Reports 534, 1 (2014)

[5] F. Covito et al., J. Chem. Theory Comput. 14, 2495 (2018)