Orientation effect on the electronic transport properties of C₂₄ fullerene molecule

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• 作者：Wen-Kai Zhao ; Chuan-Lu Yang ; ^{yangchuanlu@263.net} ; Jing-Fen Zhao ; Mei-Shan Wang ; Xiao-Guang Ma
• 关键词：C24 fullerene ; Electronic transport properties ; Orientation ; First-principle density-functional theory ; Non-equilibrium Green&rsquo ; s function ; Negative differential resistance
• 刊名：Physica B
• 出版年：2012
• 出版时间：15 June, 2012
• 年：2012
• 卷：407
• 期：12
• 页码：2247-2253
• 全文大小：1697 K

文摘

The transport properties of the cage-like molecule depend on its orientation between the electrodes, but the investigation on the mechanism has not been found. Using first-principle density-functional theory (DFT) and non-equilibrium Green¡¯s function (NEGF) formalism for quantum transport calculation, we study the electronic transport properties of C₂₄ fullerene molecule with different orientations in Au-C₂₄-Au two-probe system. The effects of k-point sampling on the Brillouin zone are explored. Our results show that the negative differential resistance of C₂₄ molecule is found in such a system and can be tuned by the molecule's orientation in the two-probe system. We also proposed a mechanism for it. The I-V characteristic under bias voltage is determined. The present findings could be helpful for the application of the C₂₄ molecule in the field of single molecular devices or nanometer electronics.