Current rectification by asymmetric molecules: An ab initio study

Yan-Hong Zhou; Xiao-Hong Zheng; Ying Xu; Zhao Yang Zeng
December 2006
Journal of Chemical Physics;12/28/2006, Vol. 125 Issue 24, p244701
Academic Journal
Current rectification effect in an asymmetric molecule HCOO–C6H4–(CH2)n sandwiched between two aluminum electrodes has been studied using an ab initio nonequilibrium Green’s function method. The conductance of the system decreases exponentially with the increasing number n of CH2. The phenomenon of current rectification is observed such that a very small current appears at negative bias and a sharp negative differential resistance at a critical positive bias when n>=2. The rectification effect arises from the asymmetric structure of the molecule and the molecule-electrode couplings. A significant rectification ratio of ∼38 can be achieved when n=5.


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