Effects of Different Metal-Molecule Interface Conformations on the Electronic Transport in Molecular Junctions

Abstract:

Based on nonequilibrium Green’s function and first-principles calculation, we investigate the electronic transport of borazine molecule with different metal-molecule interface conformations, namely bridge and top site. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the current will be increased with the different adsorption sites; especially the enhancement of current is more obvious when molecule is located at the bridge site. Furthermore, a negative differential resistance under applied bias can be observed when the molecule is located at the top site. The mechanism of negative differential resistance is mainly induced by the resonance peak around the Fermi energy in top adsorption site.

• Periodical: Materials Science Forum (Volumes 663-665)
• Pages: 588-591
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.663-665.588
• Online since: November 2010
• Authors: Cai Juan Xia, Ying Tang Zhang, Xue Jun Zai
• Keywords: Density Function Theory (DFT), Electronic Transport, Interface Conformation, Negative Differential Resistance, Nonequilibrium Green’s Function

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