Current rectification by asymmetric molecules: An ab initio study

Details Current rectification by asymmetric molecules: An ab initio study Current rectification by asymmetric molecules: An ab initio study

2006-11-20

arxiv.org/abs/cond-mat/0611508v1

J. Chem. Phys. 125, 244701(2006)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

to appear in J. Chem. Phys

Scientific paper

10.1063/1.2409689

We study current rectification effect in an asymmetric molecule HOOC-C$_6$H$_4$-(CH$_2$)$_n$ sandwiched between two Aluminum electrodes using an {\sl ab initio} nonequilibrium Green function method. The conductance of the system decreases exponentially with the increasing number $n$ of CH$_2$. 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 $n\ge 2$. The rectification effect arises from the asymmetric structure of the molecule and the molecule-electrode couplings. A significant rectification ratio of $\sim$38 can be achieved when $n=5$.

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