First-principles study of repeated current switching in a bimolecular device

被引：9

作者：

Fan, Zhi-Qiang ^{[1
]}

Zhang, Zhen-Hua ^{[1
]}

Ming, Qiu ^{[1
]}

Tang, Gui-Ping ^{[1
]}

Chen, Ke-Qiu ^{[2
,3
]}

机构：

[1] Changsha Univ Sci & Technol, Sch Phys & Elect Sci, Changsha 410114, Hunan, Peoples R China

[2] Hunan Univ, Minist Educ, Key Lab Micro Nano Optoelect Devices, Changsha 410082, Hunan, Peoples R China

[3] Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 53卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Nonequilibrium Green's functions; Density-functional theory; Bimolecular device; Switching; NEGATIVE DIFFERENTIAL RESISTANCE; SELF-ASSEMBLED MONOLAYERS; AB-INITIO; MOLECULAR SWITCH; CONDUCTANCE; TRANSPORT; JUNCTIONS; SURFACES; BINDING;

D O I：

10.1016/j.commatsci.2011.08.004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using nonequilibrium Green's functions in combination with the first-principles density-functional theory, we investigate electronic transport properties of a bimolecular device consisting of two parallel placed phenalenyl molecules. When the two molecules get close enough, the currents of this bimolecular device could switch repeatedly by the mechanical strain. The deeper analysis indicates that the overlapping region size sensibly alters the coupling and charge transfer between the two parallel p-conjugated molecules is a very important factor for this behavior. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：294 / 297

页数：4

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