Bandwidth, intensity, and lineshape of the transmission spectrum in the single molecular junction
Resource
Chemical Physics Letters 457 (1-3): 279-283
Journal
Chemical Physics Letters
Journal Volume
457
Journal Issue
1-3
Pages
279--283
Date Issued
2008-05
Author(s)
Liang-Yan Hsu
Abstract
Using first order perturbation theory, we show that the bandwidth, intensity, and lineshape in transmission spectra of a single molecular junction calculated by the non-equilibrium Green's function (NEGF) method can be rationalized by the one- and two-resonant state approximations. Particularly, we find that the lineshape of the transmission function is strongly influenced by the relative phases between the two nearest-neighbor resonant states. Finally, we utilize these results to examine two systems: a Hückel model system with five sites and a single fluoro-1,4-benzenedithiol molecule within the extended Hückel approximation. Crown Copyright © 2008.
Type
journal article
File(s)![Thumbnail Image]()
Loading...
Name
06.pdf
Size
286.33 KB
Format
Adobe PDF
Checksum
(MD5):7fc020e5fc97e60df70055997979efaf