First-principles study of the field-induced current-switch by dithiocarboxylate anchoring group in molecular junction

被引：2
作者：
Xia, Caijuan [1 ]
Fang, Changfeng [2 ]
Zhao, Peng [2 ]
Liu, Desheng [2 ,3 ]
机构：
[1] Xian Polytech Univ, Sch Sci, Xian 710048, 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：
CURRENT APPLIED PHYSICS | 2010年 / 10卷 / 03期
关键词：
Field-induced geometry relaxation; Electronic transport; Current-switch; First-principles calculations; NEGATIVE DIFFERENTIAL RESISTANCE; ELECTRONIC TRANSPORT; CONJUGATED MOLECULES; CONDUCTANCE; SURFACE;
D O I：
10.1016/j.cap.2009.10.006
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on non-equilibrium Green's function and first-principles calculations, we investigate the electronic transport properties of 4,4'-biphenyl bis (dithiocarboxylate) (BDCT) molecular junction with the field-induced geometry relaxation. The results indicate that the external field has noticeable effects on the molecular structure, coupling strengths and bonding distances. More importantly, it is found that the inclusion of field-induced molecular geometry relaxation can predict a current-switch behavior, which may have some potential applications in future molecular circuit. (C) 2009 Elsevier B. V. All rights reserved.
引用
收藏
页码：848 / 852
页数：5
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