Rectifying properties of a boron/nitrogen-doped C131-based molecular junction: A first-principles study

被引：2

作者：

Zhao, P. ^{[1
]}

Liu, D. S. ^{[2
,3
]}

Yuan, M. ^{[1
]}

机构：

[1] Univ Jinan, Sch Phys, Jinan 250022, Peoples R China

[2] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

[3] Jining Univ, Dept Phys, Qufu 273155, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Fullerene; Non-equilibrium Green's function; Electronic transport; Rectifying; ELECTRONIC TRANSPORT;

D O I：

10.1016/j.physb.2011.09.123

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using first-principles density functional theory and non-equilibrium Green's function formalism for quantum transport calculation, we have investigated the electronic transport properties of the boron/nitrogen-doped C-131-based molecular junction. Our results show that an obvious rectifying behavior is observed. Moreover, the rectifying performance can be tuned by adjusting the doping sites. The mechanism for the rectifying phenomenon is suggested. The present findings could be helpful for the application of the C-131 molecule in the field of single molecular devices or nanometer electronics. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：73 / 76

页数：4

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