Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 20, Issue 44, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/20/44/445004
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Single-molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Huckel theory (EHT)-based mean-field non-equilibrium Green's function (NEGF) transport model with electron-phonon scattering treated within the self-consistent Born approximation (SCBA). Furthermore, a procedure based on EHT basis set modification is described. We use this model to study the effect of the temperature-dependent dephasing due to low lying modes in the far-infrared range for which (h) over bar omega k(B)T, on the resonant conduction through the highest occupied molecular orbital (HOMO) level of a phenyl dithiol molecule bonded to fcc-Au(111) contact. We finally propose to include dephasing in room temperature molecular resonant conduction calculations.
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