A model for dynamical solvent control of molecular junction electronic properties

نویسندگان

چکیده

Experimental measurements of electron transport properties molecular junctions are often performed in solvents. Solvent-molecule coupling and physical the solvent can be used as external stimulus to control electric current through a molecule. In this paper, we propose model, which includes dynamical effects solvent-molecule interaction non-equilibrium Green's function calculations current. The is considered macroscopic dipole moment that reorients stochastically interacts with electrons tunnelling junction. Keldysh-Kadanoff-Baym equations for electronic functions solved time-domain subsequent averaging over random realisations rotational variables using Furutsu-Novikov method exact closure infinite hierarchy stochastic correlation functions. developed theory requires use wide-band approximation well classical treatment degrees freedom. applied model It demonstrated not only electrostatic between junction but also viscosity electrical Aligning rotating breaks particle-hole symmetry transmission favouring either hole or channels depending upon aligning potential.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0039328