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Transient Charge and Energy Flow in the Wide-Band Limit
F Covito1, F G Eich1, R Tuovinen1
1Max Planck Institute for the Structure and Dynamics of Matter , Luruper Chaussee 149 , 22761 Hamburg , Germany.
Journal of Chemical Theory and Computation
|April 17, 2018
Summary
The wide-band limit approximation accurately models long-term charge and heat transport in molecular junctions but fails at short times. This study reveals discontinuities and divergences in transport behavior under bias and temperature gradients.
Area of Science:
- Condensed matter physics
- Quantum transport phenomena
- Nanoscale device physics
Background:
- The wide-band limit approximation is standard for analyzing transport in nanoscale systems.
- Understanding charge and heat transport in molecular break junctions is crucial for device applications.
Purpose of the Study:
- To evaluate the wide-band limit approximation for charge and heat transport in molecular break junctions.
- To identify limitations of the wide-band limit approximation under non-equilibrium conditions.
Main Methods:
- Comparative simulations of charge and heat transport.
- Analysis of molecular break junctions under voltage biases and temperature gradients.
Main Results:
- The wide-band limit approximation accurately describes long-time transport but fails for short-time dynamics.
- Discontinuities in charge current under temperature gradients and energy flow under voltage bias were observed.
- Divergences in energy flow occurred when junctions experienced both gradients and biases.
Conclusions:
- The wide-band limit approximation has significant limitations for short-time transport analysis in molecular junctions.
- Pathological behaviors in transport were identified and explained.
- Potential solutions to address these limitations were proposed.
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