Electrical Contact Resistance at the Carbon Nanotube/Pd and Carbon Nanotube/Al Interfaces in End-Contact by First-Principles Calculations
Electrical Contact Resistance at the Carbon Nanotube/Pd and Carbon Nanotube/Al Interfaces in End-Contact by First-Principles Calculations
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通过第一性原理计算端接触碳纳米管/Pd和碳纳米管/Al界面的电接触电阻
DOI：
10.1115/1.4004095
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发表时间：
2011
影响因子：
1.6
通讯作者：
M. Yao
中科院分区：
文献类型：
--
作者：
F. Gao;J. Qu;M. Yao
采用量子力学方法研究了开口单壁碳纳米管（CNT）与铝（Al）和钯（Pd）的接触界面的电子结构和接触电阻。使用密度泛函理论（DFT）计算电子结构，并且使用非平衡绿色函数（NEGF）结合DFT计算透射系数。利用Landauer-Buttiker公式得到了模拟电池的电流-电压关系，由此可以确定接触电阻。结果表明，电子结构和电子输运行为强烈依赖于电极。结果表明，CNT/Pd界面的键合强度比CNT/Al界面的键合强度弱。然而，CNT/Pd界面显示出较低的电接触电阻。
Reported in this paper is a quantum mechanics study on the electronic structure and contact resistance at the interfaces formed when an open-end single-walled carbon nanotube (CNT) is in end-contact with aluminum (Al) and palladium (Pd), respectively. The electronic structures are computed using a density functional theory (DFT), and the transmission coefficient is calculated using a nonequilibrium Green’s function (NEGF) in conjunction with the DFT. The current–voltage relation of the simulating cell is obtained by using the Landauer–Buttiker formula, from which the contact resistance can be determined. Our results show that the electronic structure and electron transport behavior are strongly dependent on the electrode. It is found that the CNT/Pd interface has a weaker bond than the CNT/Al interface. However, the CNT/Pd interface shows a lower electrical contact resistance.