Effects of Electrodes and Nitrogen-Atom Locations on Electron Transport in C59N Molecular Junctions: A First-Principles Study

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• 作者：Shundong Yuan ; Shiyan Wang ; Qunbo Mei ; Qidan Ling ; Lianhui Wang ; Wei Huang
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：January 9, 2014
• 年：2014
• 卷：118
• 期：1
• 页码：617-626
• 全文大小：649K
• ISSN：1932-7455

文摘

The electron-transport properties of C₅₉N molecular junctions with different electrodes (Au, Al, and CNT) are investigated by density functional theory (DFT) combined with the first-principle nonequilibrium Green鈥檚 function (NEGF). The current鈥搗oltage characteristics of all the models are calculated. The results show both electrode species and nitrogen-atom location may affect the transport properties of the C₅₉N molecular junction. When the nitrogen atom of the C₅₉N molecule is located close to one side of the junction, the rectifying behavior can be found in CNT-electrode models, while there is no observable rectification in metal-electrode models. The negative differential resistance may be observed in the C₅₉N molecular junction using CNT electrodes when the nitrogen atom is at a certain location. The results are discussed through examining the transmission spectra, the molecular projected self-consistent Hamiltonian states, and the projection of the density of states.