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Journal Article

Transient Charge and Energy Flow in the Wide-Band Limit

MPS-Authors
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Covito,  F.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons193068

Eich,  F. G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons222861

Tuovinen,  R.
Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons182604

Sentef,  M. A.
Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco;

External Resource

https://dx.doi.org/10.1021/acs.jctc.8b00077
(Publisher version)

https://arxiv.org/abs/1801.08440
(Preprint)

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Citation

Covito, F., Eich, F. G., Tuovinen, R., Sentef, M. A., & Rubio, A. (2018). Transient Charge and Energy Flow in the Wide-Band Limit. Journal of Chemical Theory and Computation, 14(5), 2495-2504. doi:10.1021/acs.jctc.8b00077.


Cite as: https://hdl.handle.net/21.11116/0000-0001-ABEE-3
Abstract
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 by comparative simulations that while the wide-band-limit approximation faithfully describes the long-time charge and heat transport, it fails to characterize the short-time behavior of the junction. In particular, we show that the charge current flowing 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.