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基于石墨烯纳米带的分子器件的输运性质。

Transport properties of graphene nanoribbon-based molecular devices.

机构信息

National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China.

出版信息

J Comput Chem. 2011 Mar;32(4):737-41. doi: 10.1002/jcc.21676. Epub 2010 Oct 5.

Abstract

The electronic and transport properties of an edge-modified prototype graphene nanoribbon (GNR) slice are investigated using density functional theory and Green's function theory. Two decorating functional group pairs are considered, such as hydrogen-hydrogen and NH(2)-NO(2) with NO(2) and NH(2) serving as a donor and an acceptor, respectively. The molecular junctions consist of carbon-based GNR slices sandwiched between Au electrodes. Nonlinear I-V curves and quantum conductance have been found in all the junctions. With increasing the source-drain bias, the enhancement of conductance is quantized. Several key factors determining the transport properties such as the electron transmission probabilities, the density of states, and the component of Frontier molecular orbitals have been discussed in detail. It has been shown that the transport properties are sensitive to the edge type of carbon atoms. We have also found that the accepter-donor functional pairs can cause orders of magnitude changes of the conductance in the junctions.

摘要

使用密度泛函理论和格林函数理论研究了边缘修饰原型石墨烯纳米带(GNR)片的电子和输运性质。考虑了两种修饰官能团对,例如氢-氢和 NH(2)-NO(2),其中 NO(2)和 NH(2)分别作为供体和受体。分子结由夹在 Au 电极之间的基于碳的 GNR 片组成。在所有结中都发现了非线性 IV 曲线和量子电导。随着源漏偏压的增加,电导增强被量化。详细讨论了决定输运性质的几个关键因素,例如电子透射概率、态密度和前沿分子轨道分量。结果表明,输运性质对碳原子的边缘类型敏感。我们还发现,受体-供体官能团对可以使结中的电导发生数量级的变化。

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