Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain <strong><em>ab initio</em></strong> Nonadiabatic Molecular Dynamics Simulations

doi:10.1088/0256-307X/40/12/126301

Chin. Phys. Lett.

2023, Vol. 40

Issue (12): 126301 DOI: 10.1088/0256-307X/40/12/126301

CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES

Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain ab initio Nonadiabatic Molecular Dynamics Simulations

Yunzhe Tian¹, Qijing Zheng^1*, and Jin Zhao^1,2*

¹Department of Physics and ICQD/Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
²Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

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Yunzhe Tian, Qijing Zheng, and Jin Zhao 2023 Chin. Phys. Lett. 40 126301

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Abstract Using ab initio nonadiabatic molecular dynamics simulation, we study the time-dependent charge transport dynamics in a single-molecule junction formed by gold (Au) electrodes and a single benzene-1,4-dithiol (BDT) molecule. Two different types of charge transport channels are found in the simulation. One is the routine non-resonant charge transfer path, which occurs in several picoseconds. The other is activated when the electronic state of the electrodes and that of the molecule get close in energy, which is referred to as the resonant charge transport. More strikingly, the resonant charge transfer occurs in an ultrafast manner within 100 fs, which notably increases the conductance of the device. Further analysis shows that the resonant charge transport is directly assisted by the $B_{2}$ and $A_{1}$ molecular vibration modes. Our study provides atomic insights into the time-dependent charge transport dynamics in single-molecule junctions, which is important for designing highly efficient single-molecule devices.

Received: 04 September 2023 Express Letter Published: 17 November 2023

PACS:	63.20.kd	(Phonon-electron interactions)
	73.50.Gr	(Charge carriers: generation, recombination, lifetime, trapping, mean free paths)
	85.65.+h	(Molecular electronic devices)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/40/12/126301 OR https://cpl.iphy.ac.cn/Y2023/V40/I12/126301

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	Yunzhe Tian
	Qijing Zheng
	and Jin Zhao

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