The low-bias conducting mechanism of single-molecule junctions   constructed with methylsulfide linker groups and gold electrodes

doi:10.1063/1.4996745

CORC > 北京大学 > 信息科学技术学院

	The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes
	Wang, Minglang ; Wang, Yongfeng ; Sanvito, Stefano ; Hou, Shimin
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017
关键词	ATOMIC-SCALE JUNCTIONS QUANTUM INTERFERENCE TRANSPORT DEVICES DIODES CHARGE OLIGOTHIOPHENES RECTIFICATION COORDINATION PATHWAYS
DOI	10.1063/1.4996745
英文摘要	The atomic structure and electronic transport properties of two types of molecular junctions, in which a series of saturated and conjugated molecules are symmetrically connected to gold electrodes through methylsulfide groups, are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the low-bias junction conductance is determined by the electronic tunneling between the two Au-S donor-acceptor bonds formed at the molecule-electrode interfaces. For alkanes with 4, 6, and 8 carbon atoms in the chain, the Au-S bonds moderately couple with the sigma-type frontier molecular orbitals of the alkane backbone and thus prefer to be coplanar with the alkane backbone in the junction. This results in an exponential decrease of the junction conductance as a function of the number of methylene groups. In contrast, the Au-S bonds couple strongly with the pi-type orbitals of the 1,4'-bis(methylsulfide) benzene and 4,4'-bis(methylsulfide) biphenyl molecules and thus tend to be perpendicular to the neighboring benzene rings, leading to the rather large junction conductance. Our findings contribute to the understanding of the low-bias conducting mechanism and facilitate the design of molecular electronic devices with methylsulfide groups and gold electrodes. Published by AIP Publishing.; National Natural Science Foundation of China [61671021, 61621061]; MOST of China [2013CB933404]; National Key Research & Development Program [2016YFA0201901]; European Research Council (QUEST project); AMBER [12/RC/2278]; SCI(E); ARTICLE; 5; 147
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/471573]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Wang, Minglang,Wang, Yongfeng,Sanvito, Stefano,et al. The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes[J]. JOURNAL OF CHEMICAL PHYSICS,2017.
APA	Wang, Minglang,Wang, Yongfeng,Sanvito, Stefano,&Hou, Shimin.(2017).The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes.JOURNAL OF CHEMICAL PHYSICS.
MLA	Wang, Minglang,et al."The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes".JOURNAL OF CHEMICAL PHYSICS (2017).