Current rectification induced by asymmetrical electrode materials in a molecular device.

Molecular devices are constructed based on a molecule connected into both electrodes with different metal materials, and their transport properties are investigated by the first-principles method. The result shows that such devices can generate two asymmetrical Schottky barriers at contacts; the current rectification thus is created. This rectification is also fully rationalized by the calculated transmission spectra and the spatial distribution of the lowest unoccupied molecular orbital and highest occupied molecular orbital states. Our study suggests that it might be a very important way for both electrodes using different materials to realize a molecular rectification. [ABSTRACT FROM AUTHOR]