First-principles study of phenyl ethylene oligomers as current-switch

被引：37

作者：

Jiang, F.

Zhou, Y. X.

Chen, H. ^{[1
]}

Note, R.

Mizuseki, H.

Kawazoe, Y.

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[2] Tohoku Univ, Mat Res Inst, Sendai, Miyagi 9808577, Japan

来源：

PHYSICS LETTERS A | 2006年 / 359卷 / 05期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.physleta.2006.06.070

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use a self-consistent method to study the distinct current-switch of 2'-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from the first-principles calculations. The switch behavior is in accord with the early experiment [M.A. Reed, J.H. Tour, Sci. Am. 282 (2000) 86]. To further investigate the transport mechanism of the conformational molecular switch, we calculate the switching behavior of p-terphenyl with the rotations of the middle ring as well, the results are consistent with Reed's experiment. We also study the effect of the hydrogen atom substituting one ending sulfur atom on the transport and find that the asymmetry of I-V curves appears and the switch effect still lies in both the positive and negative bias range. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：487 / 493

页数：7

共 36 条

[11] First-principles calculation of the conductance of a single 4,4 bipyridine molecule [J].