(GaAs)n(n=1-4)原子链电子输运性质的理论计算

柳福提; 张淑华; 程艳; 陈向荣; 程晓洪

doi:10.7498/aps.65.106201

摘要

本文利用密度泛函理论结合非平衡格林函数的方法, 对 (GaAs)n(n=1-4)直线原子链与Au(100)-33两半无限电极耦合构成Au-(GaAs)n-Au纳米结点的电子输运性质进行了第一性原理计算. 在各结点拉伸过程中, 对其结构进行了优化, 得到各结点稳定平衡结构时Ga-As的平均键长分别为0.220, 0.224, 0.223, 0.223 nm, 平衡电导分别为2.328G0, 1.167G0, 0.639G0, 1.237G0; 通过对结点投影态密度的计算, 发现电子传输主要是通过Ga, As原子中px与py电子轨道相互作用形成的键进行的. 在0-2 V的电压范围内, 对于(GaAs)n(n=1-3)的原子链的电流随电压增大而增大, I-V曲线呈线性关系, 表现出类似金属导电行为; 对于(GaAs)4原子链在0.6-0.7 V, 0.8-0.9 V的电压范围内却存在负微分电阻现象.

关键词:

Abstract

Electron transport properties of the (GaAs)n(n=1-4) linear atomic chains, which are sandwiched between two infinite Au(100)-33 leads, are investigated with a combination of density functional theory and non-equilibrium Greens function method from first principle. We simulate the Au-(GaAs)n-Au nanoscale junctions breaking process, optimize the geometric structures of four kinds of junctions, calculate the cohesion energies and equilibrium conductances of junctions at different distances. The calculation results show that there is a stable structure for each nanoscale junction. The average bond-lengths of Ga-As in each chain at equilibrium positions for stable structure are 0.220 nm, 0.224 nm, 0.223 nm, 0.223 nm, respectively. The corresponding equilibrium conductances are 2.328G0, 1.167G0, 0.639G0, and 1.237G0, respectively. It means that each of all the junctions has a good conductivity. We calculate the transmission spectra of the all the chains. With the increase of atomic number in the (GaAs)n (n=1-4) chains, there appears no oscillation phenomenon for the equilibrium conductance. We calculate the projected densities of states of all nanoscale junctions at equilibrium positions, and the results show that electronic transport channel is mainly contributed by the px and py orbital electrons of Ga and As atoms. In the voltage range of 0-2 V, we calculate the current-voltage characteristics of junctions at equilibrium positions. With the increase of external bias, the current increases, and the I-V curves of junctions show linear characteristics for the (GaAs)n (n=1-3) atomic chains. However, there appears a negative differential resistance phenomenon in each of the voltage ranges of 0.6-0.7 V and 0.8-0.9 V for the (GaAs)4 linear atomic chain.

Keywords:

作者及机构信息

1.
宜宾学院物理与电子工程学院, 宜宾 644000;

2.
宜宾学院化学与化工学院, 宜宾 644000;

3.
四川大学物理科学与技术学院, 成都 610064

通信作者: 柳福提, futiliu@163.com;ycheng@scu.edu.cn ; 程艳, futiliu@163.com;ycheng@scu.edu.cn ;

基金项目: 国家自然科学基金(批准号:11174214,11204192)、宜宾学院计算物理四川省高等学校重点实验室开放课题基金(批准号:JSWL2015KF02)和宜宾学院重点科研项目(批准号:2015QD03)资助的课题.

Authors and contacts

1.
College of Physics and Electronic Engineering, Yibin University, Yibin 644000, China;

2.
College of Chemistry and Chemical Engineering, Yibin University, Yibin 644000, China;

3.
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

Corresponding author: Liu Fu-Ti, futiliu@163.com;ycheng@scu.edu.cn ; Cheng Yan, futiliu@163.com;ycheng@scu.edu.cn ;

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192), the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University, China (Grant No. JSWL2015KF02), and the Scientific Research Key Project of Yibin University, China (Grant No. 2015QD03).

参考文献

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[3]	Yanson A I, Rubio-Bollinger G, van der Brom H E, Agrait N, van Ruitenbeek J M 1998 Nature 395 783
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[8]	Nakamura A, Brandbyge M, Hansen L B, Jacobsen K W 1999 Phys. Rev. Lett. 82 1538
[9]	Tongay S, Senger R T, Dag S, Ciraci S 2004 Phys. Rev. Lett. 93 136404
[10]	Senger R T, Tongay S, Durgun E, Ciraci S 2005 Phys. Rev. B 72 075419
[11]	Zhang T, Cheng Y, Chen X R 2014 RSC Advances 94 51838
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[13]	Liu F T, Cheng Y, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 107303
[14]	Liu F T, Cheng Y, Yang F B, Chen X R 2014 Physica E 56 96
[15]	Zhang D L, Xu Y L, Zhang J B, Miao X S 2012 Phys. Lett. A 376 3272
[16]	Dyachkov P N, Zaluev V A, Piskunov S N, Zhukovskii Y F 2015 RSC Adv. 111 91751
[17]	Liu F T, Cheng Y, Chen X R, Cheng X H 2014 Acta Phys. Sin. 63 137303 (in Chinese) [柳福提, 程艳, 陈向荣, 程晓洪 2014 物理学报 63 137303]
[18]	Liu F T, Cheng Y, Yang F B, Chen X R 2014 Eur. Phys. J. Appl. Phys. 66 30401
[19]	Kohn W, Sham L 1965 Phys. Rev. B 140 A1133
[20]	Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge: Cambridge University Press)
[21]	Reed M A, Zhou C, Miller C J, Burgin T P, Tour J M 1997 Science 278 252
[22]	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]
[23]	Ke S H, Baranger H U, Yang W T 2005 J. Chem. Phys. 122 074704
[24]	Liu F T, Cheng Y, Chen X R, Cheng X H, Zeng Z Q 2014 Acta Phys. Sin. 63 177304 (in Chinese) [柳福提, 程艳, 陈向荣, 程晓洪, 曾志强 2014 物理学报 63 177304]
[25]	Bttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[26]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[27]	Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[28]	Perdew J P 1986 Phys. Rev. B 33 8822
[29]	Lang N D, Avouris Ph 1998 Phys. Rev. Lett. 81 3515
[30]	Tsukamoto S, Hirose K 2002 Phys. Rev. B 66 161402

施引文献

[1]	Ohnishi H, Kondo Y, Takayanagi K 1998 Nature 395 780
[2]	Bowler D R 2004 J.Phys.:Condens.Matter 16 R721
[3]	Yanson A I, Rubio-Bollinger G, van der Brom H E, Agrait N, van Ruitenbeek J M 1998 Nature 395 783
[4]	Ferrer J, Martin-Rodero A, Flores F 1988 Phys. Rev. B 38 R10113
[5]	Smit R H M, Untiedt C, Yanson A I, van Ruitenbeek J M 2001 Phys. Rev. Lett. 87 266102
[6]	Smit R H M, Untiedt C, Rubio-Bollinger G, Segers R C, van Ruitenbeek J M 2003 Phys. Rev. Lett. 91 076805
[7]	Bahn S R, Jacobsen K W 2001 Phys. Rev. Lett. 87 266101
[8]	Nakamura A, Brandbyge M, Hansen L B, Jacobsen K W 1999 Phys. Rev. Lett. 82 1538
[9]	Tongay S, Senger R T, Dag S, Ciraci S 2004 Phys. Rev. Lett. 93 136404
[10]	Senger R T, Tongay S, Durgun E, Ciraci S 2005 Phys. Rev. B 72 075419
[11]	Zhang T, Cheng Y, Chen X R 2014 RSC Advances 94 51838
[12]	Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 107401 (in Chinese) [柳福提, 程艳, 羊富彬, 程晓洪, 陈向荣 2013 物理学报 62 107401]
[13]	Liu F T, Cheng Y, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 107303
[14]	Liu F T, Cheng Y, Yang F B, Chen X R 2014 Physica E 56 96
[15]	Zhang D L, Xu Y L, Zhang J B, Miao X S 2012 Phys. Lett. A 376 3272
[16]	Dyachkov P N, Zaluev V A, Piskunov S N, Zhukovskii Y F 2015 RSC Adv. 111 91751
[17]	Liu F T, Cheng Y, Chen X R, Cheng X H 2014 Acta Phys. Sin. 63 137303 (in Chinese) [柳福提, 程艳, 陈向荣, 程晓洪 2014 物理学报 63 137303]
[18]	Liu F T, Cheng Y, Yang F B, Chen X R 2014 Eur. Phys. J. Appl. Phys. 66 30401
[19]	Kohn W, Sham L 1965 Phys. Rev. B 140 A1133
[20]	Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge: Cambridge University Press)
[21]	Reed M A, Zhou C, Miller C J, Burgin T P, Tour J M 1997 Science 278 252
[22]	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]
[23]	Ke S H, Baranger H U, Yang W T 2005 J. Chem. Phys. 122 074704
[24]	Liu F T, Cheng Y, Chen X R, Cheng X H, Zeng Z Q 2014 Acta Phys. Sin. 63 177304 (in Chinese) [柳福提, 程艳, 陈向荣, 程晓洪, 曾志强 2014 物理学报 63 177304]
[25]	Bttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[26]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[27]	Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[28]	Perdew J P 1986 Phys. Rev. B 33 8822
[29]	Lang N D, Avouris Ph 1998 Phys. Rev. Lett. 81 3515
[30]	Tsukamoto S, Hirose K 2002 Phys. Rev. B 66 161402

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