In this study, the integral expression of inelastic transport, which combined with nonequilibrium Green's function and density functional theory, is extended to investigate the inelastic electrical transport properties of single-molecule device. Results show that the height of the current plateau will increase along with the temperature. It is found that this increase in the height of the current plateau is caused by inelastic resonant tunneling rather than the decoherence mechanism of the quantum interference effect. And we find that some small steps and the tilt in the main current plateau are also responsible by the inelastic processes. These results help us to understand the electrical transport mechanisms in single-molecule devices.
Organic Electronics – Elsevier
Published: Mar 1, 2018
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