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

Journal Article · Sat Feb 28 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4913466· OSTI ID:22416192

Cao, Hui; Zhang, Mingdao; Tao, Tao; Song, Mingxia; Zhang, Chaozhi ^[1]

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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)

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.

• OSTI ID: 22416192
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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