Transient charge and energy flow in the wide-band limit

Journal Of Chemical Theory And Computation 14 (5), 2495 - 2504 (2018)

Transient charge and energy flow in the wide-band limit

F. Covito,F. G. Eich,R. Tuovinen,M. A. Sentef, A. Rubio

The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to voltage biases and temperature gradients. We find that while this approximation faithfully describes the long-time charge and heat transport, it fails to characterize the short-time behavior of the junction. In particular, we find that the charge current owing through the device shows a discontinuity when a temperature gradient is applied, while the energy flow is discontinuous when a voltage bias is switched on and even diverges when the junction is exposed to both a temperature gradient and a voltage bias. We provide an explanation for this pathological behavior and propose two possible solutions to this problem.

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F. G. E. has received funding from the European Union's Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Sk lodowska-Curie Grant Agreement No. 701796. R.T. and M. A. S. acknowledge funding by the DFG through the Emmy Noether programme (SE 2558/2-1).A. R. acknowledges financial support from the European Research Council(ERC-2015-AdG-694097) and Grupos Consolidados (IT578-13).

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