GaAs纳米结点电子输运性质的第一性原理计算

柳福提; 程艳; 陈向荣; 程晓洪

doi:10.7498/aps.63.137303

摘要

运用密度泛函理论结合非平衡格林函数的方法，对GaAs团簇与两半无限Au（100）-3×3电极以顶位对顶位、顶位对空位、空位对顶位、空位对空位四种不同耦合形貌构成的Au-GaAs-Au纳米结点电子输运性质进行了理论计算. 对结点在不同距离下的结构进行了几何优化，模拟了结点拉伸直至断裂的过程. 计算结果得到四种构型结点在两极距离分别为1.389 nm，1.145 nm，1.145 nm，0.861 nm时，结构最稳定. 对于各稳定结构，Ga-As键长分别为0.222 nm，0.235 nm，0.227 nm，0.235 nm，其平衡电导分别为2.33 G0，1.20 G0，1.90 G0，1.69 G0，结点具有很好的电子输运性质. 在-1.2–1.2 V的电压范围内，所有结点的电流-电压都表现出近线性关系.

关键词:

电子输运 /
纳米结点 /
砷化镓

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.

Keywords:

作者及机构信息

1.
宜宾学院物理与电子工程学院, 宜宾 644007;

2.
四川大学物理科学与技术学院, 成都 610064;

3.
宜宾学院计算物理四川省高校重点实验室, 宜宾 644007

基金项目: 国家自然科学基金（批准号：11174214，11204192）、四川省教育厅科研基金（批准号：13ZB0207）和宜宾学院重点科研基金（批准号：2013YY05）资助的课题.

Authors and contacts

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

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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[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
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[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

施引文献

[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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