Au-Si-Au结点电子输运性质的第一性原理计算

柳福提; 程艳; 羊富彬; 程晓洪; 陈向荣

doi:10.7498/aps.62.107401

摘要

采用密度泛函理论和非平衡格林函数相结合的方法对Au(100)-Si-Au(100) 系统左侧对顶位、右侧对空位的纳米结点的电子输运性质进行了理论模拟计算, 结果得到纳米结点的电导随电极距离(dz)增大而减小. 在dz =9.72 Å时, 结点的结合能最低, 结构最稳定, 此时电导为1.227G0 (G0=2e2/h), 其电子输运通道主要是Si原子的px, py和 pz轨道电子形成的最高占居轨道共振峰; 在外偏压下, 电流-电压曲线表现出线性特征; 随着外加正负电压的增大, 电导略有减小, 且表现出不对称性的变化.

关键词:

Abstract

The transport property of silicon sandwiched between Au (100) and Au (100) is investigated with a combination of density functional theory and non-equilibrium Green's function method. It is found that the conductance decreases with distance increasing. When dz =9.72 Å, the structure of junctions is the most stable and the conductance is 1.227G0 (G0=2e2/h) , which is contributed by the px, py and pz electron orbits of silicon atom. The I-V curve of junctions in stable station show linear characteristics under external bias vottage. With the increase of an external positive and negative voltage, the conductance decreases slightly, and the asymmetry change appears.

Keywords:

作者及机构信息

1.
四川大学物理科学与技术学院, 成都 610064;

2.
宜宾学院物理与电子工程学院, 宜宾 644000

基金项目: 国家自然科学基金(批准号: 11174214, 11204192)资助的课题.

Authors and contacts

1.
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;

2.
College of Physics and Electronic Engineering, Yibin University, Yibin 644000, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192).

参考文献

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施引文献

[1]	Venkataraman L, Klare J E, Nuckolls, Hybertsen M S, Steigerwald M L 2006 Nature 24 442
[2]	Heath J R, Ratner M A 2003 Phys. Today 56 43
[3]	Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550
[4]	Collier C P, Wong E W, Belohradsky M, Raymo F M, Stoddart J F, Kuekes P J, Williams R S, Heath J R 1999 Science 285 391
[5]	Gittins D I, Bethell D, Schiffrin D J, Nichols R J 2000 Nature 408 67
[6]	Roschier L, Penttila J, Martin M, Hakonen P, Paalanen M 2001 Appl. Phys. Lett. 75 728
[7]	Chen X C, Xu Y, Zeng Z Y 2008 Physica B 403 3185
[8]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[9]	Chen X C, Yang J, Zhou Y H, Xu Y 2009 Acta Phys. Sin. 58 3064 (in Chinese) [陈小春, 杨君, 周艳红, 许英 2009 物理学报 58 3064]
[10]	Di Ventra M, Pantelides S T, Lang N D 2000 Phys. Rev. Lett. 84 979
[11]	Smit R H M, Noat Y, Untiedt C, Lang N D, van Hemert M C, van Ruitenbeek J M 2002 Nature 419 906
[12]	Thijssen W H A, Marjenburgh D, Bremmer R H, van Ruitenbeek J M 2006 Phys. Rev. Lett. 96 026808
[13]	Stange M, Thygesen K S, Jacobsen K W 2006 Phys. Rev. B 73 125424
[14]	Yu J X, Chen X R, Sanvito S, Cheng Y 2012 Appl. Phys. Lett. 100 013113
[15]	Yin Y Q, Li H, Ma J N, He Z L, Wang X Z 2009 Acta Phys. Sin. 58 4162 (in Chinese) [尹永琦, 李华, 马佳宁, 贺泽龙, 王选章 2009 物理学报 58 4162]
[16]	Zheng X L, Zhang J M, Ren Z Y, Guo P, Tian J S, Bai J T 2009 Acta Phys. Sin. 58 5709 (in Chinese) [郑新亮, 郑继明, 任兆玉, 郭平, 田进寿, 白晋涛 2009 物理学报 58 5709]
[17]	An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2010 Acta Phys. Sin. 59 2010 (in Chinese) [安义鹏, 杨传路, 王美山, 马晓光, 王德华 2010 物理学报 59 2010]
[18]	Cheng X, Yang C L, Tong X F, Wang M S, Ma X G 2011 Acta Phys. Sin. 60 017302 (in Chinese) [程霞, 杨传路, 童小菲, 王美山, 马晓光 2011 物理学报 60 017302]
[19]	Roland C, Meunier V, Larade B, Guo H 2002 Phys. Rev. B 66 035332
[20]	Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[21]	Mozos J L, Wan C C, Taraschi G, Wang J, Guo H 1997 Phys. Rev. B 56 R4351
[22]	Kohn W, Sham L 1965 Phys. Rev. B 140 A1133
[23]	Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press) p19
[24]	Soler J M, Artacho E, Gale J D, Garcia A, Junqueral J, Ordejon P, Sanchez-Portal D J 2002 Phys.: Condens. Matter 14 2745
[25]	Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[26]	Fisher D S, Lee P A 1981 Phys. Rev. B 23 R6851
[27]	Perdew J P 1986 Phys. Rev. B 33 8822
[28]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[29]	Robinson I K, Bennett P A, Himpsel F J 2002 Phys. Rev. Lett. 88 096104

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