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Title: Electric response of a metal-molecule-metal junction to laser pulse by solving hierarchical equations of motion

We have combined the quantum dissipative theory and the time dependent density functional theory to perform the first principle calculation of laser induced quantum dynamical electron transport through a molecule weak bridged to two electrodes. The formalism of hierarchical equations of motion based on non-equilibrium Green’s function theory has been taken in this work. Numerical simulations of optical absorption spectra of benzene, laser induced transient current without and with bias, charge pumping effect, as well as the spectrum analysis from the current in Au-benzene-Au molecular junction are presented and discussed.
Authors:
; ; ; ;  [1]
  1. Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu (China)
Publication Date:
OSTI Identifier:
22416192
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; BENZENE; CHARGED-PARTICLE TRANSPORT; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRIC CONTACTS; ELECTRODES; ELECTRONS; EQUATIONS OF MOTION; EQUILIBRIUM; GREEN FUNCTION; LASER RADIATION; MOLECULES; SEMICONDUCTOR JUNCTIONS; TIME DEPENDENCE; TRANSIENTS