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First-principles calculations of the electronic transport in Au-Si-Au junctions

Liu Fu-Ti Cheng Yan Yang Fu-Bin Cheng Xiao-Hong Chen Xiang-Rong

First-principles calculations of the electronic transport in Au-Si-Au junctions

Liu Fu-Ti, Cheng Yan, Yang Fu-Bin, Cheng Xiao-Hong, Chen Xiang-Rong
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  • 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.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192).
    [1]

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    Heath J R, Ratner M A 2003 Phys. Today 56 43

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    Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550

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    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

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    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

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    Chen X C, Xu Y, Zeng Z Y 2008 Physica B 403 3185

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    Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104

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    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

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    Smit R H M, Noat Y, Untiedt C, Lang N D, van Hemert M C, van Ruitenbeek J M 2002 Nature 419 906

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    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

  • [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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  • Received Date:  20 October 2012
  • Accepted Date:  16 January 2013
  • Published Online:  20 May 2013

First-principles calculations of the electronic transport in Au-Si-Au junctions

  • 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
  • 2. College of Physics and Electronic Engineering, Yibin University, Yibin 644000, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192).

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.

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