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Calculation of electron transport in GaAs nanoscale junctions using first-principles

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

Calculation of electron transport in GaAs nanoscale junctions using first-principles

Liu Fu-Ti, Cheng Yan, Chen Xiang-Rong, Cheng Xiao-Hong
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  • Electron transport properties of GaAs cluster, which is sandwiched between two semi-infinite Au(100)-3×3 electrodes in four different anchoring configurations (top-top, top-hollow, hollow-top, hollow-hollow), is investigated using the combination of density functional theory and non-equilibrium Green's function method. We optimize the geometry of junctions at different distances, simulate the breaking process of Au-GaAs-Au junctions, calculate the cohesion energy and conductance of the junctions as functions of distance dz, and obtain the most stable structure when the distances are set at 1.389 nm, 1.145 nm, 1.145 nm, 0.861 nm, respectively. For stable structures, the Ga-As bond lengths of the junctions is 0.222 nm, 0.235 nm, 0.227 nm, 0.235 nm, respectively. The equilibrium conductances are 2.33 G0, 1.20 G0, 1.90 G0, 1.69 G0,respectively. All junctions have large conductance. In the range of voltage from -1.2–1.2 V, the I-V curve of the junctions shows linear characteristics.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192), the Research Project of Education Department of Sichuan Province, China (Grant No. 13ZB0207), and the Scientific Research Project of Yibin University, China (Grant No. 2013YY05).
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    Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550

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    Gittins D I, Bethell D, Schiffrin D J, Nichols R J 2000 Nature 408 67

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

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    Roschier L, Penttila J, Martin M, Hakonen P, Paalanen M, Tapper U, Kauppinen E I, Journet C, Bernier P 1999 Appl. Phy. Lett. 75 728

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

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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]

    [8]

    Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chim. Sin. 30 53

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    Yao L H, Cao M S, Yang H J, Liu X J, Fang X Y, Yuan J 2014 Computational Materials Science 85 179

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    Zou B, Li Z L, Song X N, Wang C K 2008 Chin. Phys. Lett. 25 254

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    Li Y X 2006 Chin. Phys. Lett. 23 2560

    [12]

    Gu C Z, Wang Q, Li J J, Xia K 2013 Chin. Phys. B 22 098107

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    Heath J R, Ratner M A 2003 Physics Today 56 43

    [14]

    Huang B, Zhang J X, Li R, Shen Z Y, Hou S M, Zhao X Y, Xue Z Q, Wu Q D 2006 Acta Phys.-Chim. Sin. 22 161 (in Chinese)[黄飙, 张家兴, 李锐, 申自勇, 侯士敏, 赵兴钰, 薛增泉, 吴全德 2006 物理化学学报 22 161]

    [15]

    Ventra M D, Pantelides S T, Lang N D 2000 Phys. Rev. Lett. 84 979

    [16]

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

    [17]

    Stange M, Thygesen K S, Jacobsen K W 2006 Phys. Rev. B 73 125424

    [18]

    Yu J X, Chen X R, Sanvito S 2012 Appl. Phys. Lett. 100 013113

    [19]

    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]

    [20]

    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]

    [21]

    Senger R T, Tongay S, Durgun E, Ciraci S 2005 Phys. Rev. B 72 075419

    [22]

    Zhang D L, Xu Y L, Zhang J B, Miao X S 2012 Phys. Lett. A 376 3272

    [23]

    Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 107401

    [24]

    Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 140504

    [25]

    Liu F T, Cheng Y, Cheng X H, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 067302

    [26]

    Kohn W, Sham L 1965 Phys. Rev. B 140 A1133

    [27]

    Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge: Cambridge University Press)

    [28]

    Reed M. A, Zhou C, Miller C J, Burgin T P, Tour J M 1997 Science 278 252

    [29]

    Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851

    [30]

    Perdew J P 1986 Phys. Rev. B 33 8822

    [31]

    Troullier N, Martins J L 1991 Phys. Rev. B 43 1993

    [32]

    Rocha A R, Garcia-Suarez V M, Bailey S, Lanbert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414

  • [1]

    Xu B, Tao N J 2003 Science 301 1221

    [2]

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

    [3]

    Gittins D I, Bethell D, Schiffrin D J, Nichols R J 2000 Nature 408 67

    [4]

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

    [5]

    Roschier L, Penttila J, Martin M, Hakonen P, Paalanen M, Tapper U, Kauppinen E I, Journet C, Bernier P 1999 Appl. Phy. Lett. 75 728

    [6]

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

    [7]

    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]

    [8]

    Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chim. Sin. 30 53

    [9]

    Yao L H, Cao M S, Yang H J, Liu X J, Fang X Y, Yuan J 2014 Computational Materials Science 85 179

    [10]

    Zou B, Li Z L, Song X N, Wang C K 2008 Chin. Phys. Lett. 25 254

    [11]

    Li Y X 2006 Chin. Phys. Lett. 23 2560

    [12]

    Gu C Z, Wang Q, Li J J, Xia K 2013 Chin. Phys. B 22 098107

    [13]

    Heath J R, Ratner M A 2003 Physics Today 56 43

    [14]

    Huang B, Zhang J X, Li R, Shen Z Y, Hou S M, Zhao X Y, Xue Z Q, Wu Q D 2006 Acta Phys.-Chim. Sin. 22 161 (in Chinese)[黄飙, 张家兴, 李锐, 申自勇, 侯士敏, 赵兴钰, 薛增泉, 吴全德 2006 物理化学学报 22 161]

    [15]

    Ventra M D, Pantelides S T, Lang N D 2000 Phys. Rev. Lett. 84 979

    [16]

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

    [17]

    Stange M, Thygesen K S, Jacobsen K W 2006 Phys. Rev. B 73 125424

    [18]

    Yu J X, Chen X R, Sanvito S 2012 Appl. Phys. Lett. 100 013113

    [19]

    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]

    [20]

    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]

    [21]

    Senger R T, Tongay S, Durgun E, Ciraci S 2005 Phys. Rev. B 72 075419

    [22]

    Zhang D L, Xu Y L, Zhang J B, Miao X S 2012 Phys. Lett. A 376 3272

    [23]

    Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 107401

    [24]

    Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 140504

    [25]

    Liu F T, Cheng Y, Cheng X H, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 067302

    [26]

    Kohn W, Sham L 1965 Phys. Rev. B 140 A1133

    [27]

    Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge: Cambridge University Press)

    [28]

    Reed M. A, Zhou C, Miller C J, Burgin T P, Tour J M 1997 Science 278 252

    [29]

    Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851

    [30]

    Perdew J P 1986 Phys. Rev. B 33 8822

    [31]

    Troullier N, Martins J L 1991 Phys. Rev. B 43 1993

    [32]

    Rocha A R, Garcia-Suarez V M, Bailey S, Lanbert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414

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  • Received Date:  14 January 2014
  • Accepted Date:  18 March 2014
  • Published Online:  05 July 2014

Calculation of electron transport in GaAs nanoscale junctions using first-principles

  • 1. College of Physics and Electronic Engineering, Yibin university, Yibin 644007, China;
  • 2. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;
  • 3. Computational Physics Key Laboratory of Sichuan Province of Yibin university, Yibin 644007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192), the Research Project of Education Department of Sichuan Province, China (Grant No. 13ZB0207), and the Scientific Research Project of Yibin University, China (Grant No. 2013YY05).

Abstract: Electron transport properties of GaAs cluster, which is sandwiched between two semi-infinite Au(100)-3×3 electrodes in four different anchoring configurations (top-top, top-hollow, hollow-top, hollow-hollow), is investigated using the combination of density functional theory and non-equilibrium Green's function method. We optimize the geometry of junctions at different distances, simulate the breaking process of Au-GaAs-Au junctions, calculate the cohesion energy and conductance of the junctions as functions of distance dz, and obtain the most stable structure when the distances are set at 1.389 nm, 1.145 nm, 1.145 nm, 0.861 nm, respectively. For stable structures, the Ga-As bond lengths of the junctions is 0.222 nm, 0.235 nm, 0.227 nm, 0.235 nm, respectively. The equilibrium conductances are 2.33 G0, 1.20 G0, 1.90 G0, 1.69 G0,respectively. All junctions have large conductance. In the range of voltage from -1.2–1.2 V, the I-V curve of the junctions shows linear characteristics.

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