Renormalized molecular levels in a Sc3N\@C80 molecular electronic device
Renormalized molecular levels in a Sc3N\@C80 molecular electronic device
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DOI：
10.1103/physrevb.64.195402
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发表时间：
2001-10
影响因子：
3.7
通讯作者：
B. Larade;Jeremy Taylor;Q. Zheng;H. Mehrez;P. Pomorski;Hong Guo
中科院分区：
文献类型：
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作者：
B. Larade;Jeremy Taylor;Q. Zheng;H. Mehrez;P. Pomorski;Hong Guo
通过对掺钪氮C80金属富勒烯器件的从头算分析，我们解决了几个关于分子系统量子输运的一般性问题。发现来自Sc 3 N的电荷转移会极大地改变电流-电压特性：通过Sc 3 N@C 80器件的电流是通过裸C 80器件的电流的两倍。我们提供了强有力的证据表明，在这样的分子器件中的传输介导的分子电子状态已重整化的设备环境，如电极和外部偏压V B。重整化的分子能级和主要的透射特征在对应于所施加的偏置电压的一半的能量中移动。这也与我们的发现一致，即在每个分子/电极接触处电压下降V B /2。
We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C 80 metallofullerene device. Charge transfer from the Sc 3 N is found to drastically change the current-voltage characteristics: the current through the Sc 3 N@C 80 device is double that through a bare C 80 device. We provide strong evidence that transport in such molecular devices is mediated by molecular electronic states which have been renormalized by the device environment, such as the electrodes and external bias V b . The renormalized molecular levels and main transmission features shift in energy corresponding to half the applied bias voltage. This is also consistent with our finding that the voltage drops by V b /2 at each molecule/electrode contact.