A general-purpose approach for calculating transport in contact-molecule-contact systems: TARABORD implementation and application to a polythiophene-based nanodevice

被引：31

作者：

Farajian, AA ^{[1
]}

Belosludov, RV ^{[1
]}

Mizuseki, H ^{[1
]}

Kawazoe, Y ^{[1
]}

机构：

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

来源：

THIN SOLID FILMS | 2006年 / 499卷 / 1-2期

关键词：

quantum conductance; molecular electronics; nonequilibrium; Green's function; quasi-1D systems;

D O I：

10.1016/j.tsf.2005.07.122

中图分类号：

T [工业技术];

学科分类号：

08 [工学];

摘要：

We present a general-purpose approach for calculating quantum transport properties of contact-molecule-contact systems, based on nonequilibrium surface Green's function matching. The method is quite general and may be applied to systems described at different levels of accuracy, e.g., tight binding and ab initio. The computer program TARABORD that implements the general formalism is applied to various nanoscale systems. Our results for infinite carbon chain and porphyrin tapes are shown to be in good agreement with previous studies. We further apply the method to a polythiophene-based nanodevice and explain the main features of transport characteristics in terms of the molecular energy levels and coupling to gold nanocontacts. (c) 2005 Elsevier B.V All rights reserved.

引用

页码：269 / 274

页数：6

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