Microscopic origin of the 1.3 G(0) conductance observed in oxygen-doped   silver quantum point contacts

doi:10.1063/1.4901945

CORC > 北京大学 > 信息科学技术学院

	Microscopic origin of the 1.3 G(0) conductance observed in oxygen-doped silver quantum point contacts
	Tu, Xingchen ; Wang, Minglang ; Sanvito, Stefano ; Hou, Shimin
刊名	journal of chemical physics
	2014
关键词	MOLECULAR ELECTRONIC DEVICES TRANSPORT JUNCTIONS
DOI	10.1063/1.4901945
英文摘要	Besides the peak at one conductance quantum, G(0), two additional features at similar to 0.4 G(0) and similar to 1.3 G(0) have been observed in the conductance histograms of silver quantum point contacts at room temperature in ambient conditions. In order to understand such feature, here we investigate the electronic transport and mechanical properties of clean and oxygen-doped silver atomic contacts by employing the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, unlike clean Ag single-atom contacts showing a conductance of 1 G(0), the low-bias conductance of oxygen-doped Ag atomic contacts depends on the number of oxygen impurities and their binding configuration. When one oxygen atom binds to an Ag monatomic chain sandwiched between two Ag electrodes, the low-bias conductance of the junction always decreases. In contrast, when the number of oxygen impurities is two and the O-O axis is perpendicular to the Ag-Ag axis, the transmission coefficients at the Fermi level are, respectively, calculated to be 1.44 for the junction with Ag(111) electrodes and 1.24 for that with Ag(100) electrodes, both in good agreement with the measured value of similar to 1.3 G(0). The calculated rupture force (1.60 nN for the junction with Ag(111) electrodes) is also consistent with the experimental value (1.66 +/- 0.09 nN), confirming that the measured similar to 1.3 G(0) conductance should originate from Ag single-atom contacts doped with two oxygen atoms in a perpendicular configuration. (c) 2014 AIP Publishing LLC.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000345514700033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 2; ARTICLE; smhou@pku.edu.cn; 19; 194702; 141
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151775]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Tu, Xingchen,Wang, Minglang,Sanvito, Stefano,et al. Microscopic origin of the 1.3 G(0) conductance observed in oxygen-doped silver quantum point contacts[J]. journal of chemical physics,2014.
APA	Tu, Xingchen,Wang, Minglang,Sanvito, Stefano,&Hou, Shimin.(2014).Microscopic origin of the 1.3 G(0) conductance observed in oxygen-doped silver quantum point contacts.journal of chemical physics.
MLA	Tu, Xingchen,et al."Microscopic origin of the 1.3 G(0) conductance observed in oxygen-doped silver quantum point contacts".journal of chemical physics (2014).