Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395424 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
To understand the barrier effect on the asymmetric electron transport, we have employed a series of hybrid molecular junctions composed of conjugated and saturated hydrocarbon chains. The length of molecular wire is fixed, while the ratio of conjugated and saturated chains varies. In each model, the current-voltage characteristics have been studied using the first-principles density functional theory in conjunction with the non-equilibrium Green's function method. We found that the rectification performance is correlated to the barrier length. The mechanism of this phenomenon is related to the asymmetric coupling between the conjugated moiety and the metallic electrode.
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Authors
Nengyue Gao, Hongmei Liu, Cui Yu, Nan Wang, Jianwei Zhao, Hongfeng Xie,