Electron transport through heterocyclic molecule: ab initio molecular orbital theory

被引：8

作者：

Cheng, WW ^{[1
]}

Liao, XY

Chen, H

Note, R

Mizuseki, H

Kawazoe, Y

机构：

[1] Fudan Univ, Surface Phys Lab, Natl Key Lab, Shanghai 200433, Peoples R China

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

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

来源：

PHYSICS LETTERS A | 2004年 / 326卷 / 5-6期

基金：

中国国家自然科学基金;

关键词：

DFT; NEGF; electron transport; heterocyclic; step-like;

D O I：

10.1016/j.physleta.2004.04.043

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：412 / 416

页数：5

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