Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions

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	Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions
	T. Zhang; Y. Cheng; X. R. Chen
	2014
发表期刊	Rsc Advances
ISSN	2046-2069
卷号	4 期号:94 页码:51838-51844
摘要	We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method. The Au-GaN-Au junction breaking process is simulated. We calculate the corresponding cohesion energy and obtain the equilibrium conductance and the projected density of states of junctions. We also calculate the pulling force of the four configurations, and the spatial electron density difference after the junction is broken. In addition, the current of junctions is computed under small bias. It is found that all junctions have large conductance showing a non-linear I-V relationship.
部门归属	[zhang, tian ; cheng, yan ; chen, xiang-rong] sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; cheng, y (reprint author), sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. ; ycheng@scu.edu.cn ; xrchen@scu.edu.cn
关键词	Negative Differential Resistance Molecular-transport Conductance Pseudopotentials Device
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73499
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Zhang,Y. Cheng,X. R. Chen. Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions[J]. Rsc Advances,2014,4(94):51838-51844.
APA	T. Zhang,Y. Cheng,&X. R. Chen.(2014).Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions.Rsc Advances,4(94),51838-51844.
MLA	T. Zhang,et al."Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions".Rsc Advances 4.94(2014):51838-51844.