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

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	First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule
	Y. Min; K. L. Yao; H. H. Fu; Z. L. Liu; Q. Li
	2010
发表期刊	Journal of Chemical Physics
ISSN	0021-9606
卷号	132 期号:21
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]
部门归属	[min, y.; yao, k. l.; fu, h. h.; liu, z. l.; li, q.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;min, y (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;minshiyi@gmail.com
关键词	Green's Function Methods Molecular Electronics Rectification Initio Electron Propagators Atomic-scale Diodes Wires Systems
URL	查看原文
WOS记录号	WOS:000278511900029
引用统计	被引频次：27[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31384
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Min,K. L. Yao,H. H. Fu,et al. First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule[J]. Journal of Chemical Physics,2010,132(21).
APA	Y. Min,K. L. Yao,H. H. Fu,Z. L. Liu,&Q. Li.(2010).First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule.Journal of Chemical Physics,132(21).
MLA	Y. Min,et al."First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule".Journal of Chemical Physics 132.21(2010).