First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule

被引：26
作者：
Min, Y. [1 ]
Yao, K. L. [1 ,2 ]
Fu, H. H. [1 ]
Liu, Z. L. [1 ]
Li, Q. [1 ]
机构：
[1] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 21期
基金：
中国国家自然科学基金;
关键词：
Green's function methods; molecular electronics; rectification; INITIO ELECTRON PROPAGATORS; ATOMIC-SCALE; DIODES; WIRES; SYSTEMS;
D O I：
10.1063/1.3447380
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
For molecule-scale transport systems, a mechanism that the charge distribution of molecule under the various bias voltages can induce strong effect of rectification and negative differential resistance is proposed. Based on nonequilibrium Green's function combined with density functional theory, the proposal is testified by performing the first-principles calculations of transport characteristics of 2-(4'-thiolate-butyl)-6-thiol-anthrecene molecule sandwiched in two gold electrodes. The strong effect of rectification and negative differential resistance is obtained. The rectification effect is as large as 16. (C) 2010 American Institute of Physics. [doi:10.1063/1.3447380]
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页数：4
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