Transient Charge and Energy Flow in the Wide-Band Limit.

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ID: 101813
2018
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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.
Reference Key
covito2018transientjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Covito, F;Eich, F G;Tuovinen, R;Sentef, M A;Rubio, A;
Journal journal of chemical theory and computation
Year 2018
DOI
10.1021/acs.jctc.8b00077
URL
Keywords
cuprates electron–phonon coupling insulator–metal transition ultrafast optics

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