Theoretical calculation of electron transport properties of the Au-Si60-Au molecular junctions

Liu Fu-Ti; Cheng Yan; Chen Xiang-Rong; Cheng Xiao-Hong; Zeng Zhi-Qiang

doi:10.7498/aps.63.177304

Abstract

The ground structure of Si60 clusters, which was obtained by optimization when using the density functional theory method, is a fullerene structure with C1 point group, a diameter 1.131 nm, the average bond length 0.239 nm, and the difference between the energies of the lowest unoccupied molecular orbital and the highest occupied molecular orbital is 0.72 eV. A Si60 cluster with optimized structure is sandwiched between two semi-infinite Au(100)-44 electrodes, and the Au-Si60-Au molecular junctions is constructed, whose electron transport properties is investigated with a combination of density functional theory and non-equilibrium Green's function method. When the distance between the two electrodes is 1.74 nm, the equilibrium conductance of the junctions is 1.93 G0 (G0=2e2/h). In the range of voltage from -2.02.0 V, we have calculated the current and conductance under different voltages, and find that the Ⅰ-Ⅴ curve of the junctions show linear characteristics. We also analyze the properties of transport from transmission and frontier molecular orbitals, and discuss the relationship of transfer charge with conductance.

Keywords:

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 in Sichuan Province, China (Grant No. 13ZB0207), and the Scientific Research Project of Yibin University, China (Grant No. 2013YY05).

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[65]

Cited By

[1]	Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2]	Lu Z Y, Wang C Z, Ho K M 2000 Phys. Rev. B 61 2329
[3]
[4]
[5]	Zhu X, Zeng X C 2003 J. Chem. Phys. 118 3558
[6]	Hudgins R R, Imai M, Jarrold M F, Dugourd P 1999 J. Chem. Phys. 111 7865
[7]
[8]	Vasiliev I, ğt S, Chelikowsky J R 1997 Phys. Rev. Lett. 78 4805
[9]
[10]
[11]	Jarrold M F 1991 Science 252 1085
[12]
[13]	Jarrold M F, Constant V A 1991 Phys. Rev. Lett. 67 2994
[14]
[15]	Li Y L, Luo C L 2002 Acta Phys. Sin. 51 2589 (in Chinese)[李延龄, 罗成林 2002 物理学报 51 2589]
[16]	Gan L H, Shu C Y, Wang C R 2006 Chemical Journal of Chinese Universities 27 1106 (in Chinese)[甘利华, 舒春英, 王春儒 2006 高等学校化学学报 27 1106]
[17]
[18]	Nagase S, Kobayashi K 1991 Chem. Phys. Lett. 187 291
[19]
[20]
[21]	Sun Q, Wang Q, Jena P, Rao B K 2003 Phys. Rev. Lett. 90 135503
[22]	Piqueras M C, Crespo R, Orti E, Tomas F 1993 Chem. Phys. Lett. 213 509
[23]
[24]
[25]	Jug K, Krack M 1993 Chem. Phys. 173 439
[26]	Menon M, Subbaswamy K R 1994 Chem. Phys. Lett. 219 219
[27]
[28]	Chen Z, Jiao H, Seifert G, Seifert G, Horn A H, Yu D, Clark T, Thiel W, Von Rague Schleyer P 2003 J. Comput. Chem. 24 948
[29]
[30]	Khan F S, Broughton J Q 1991 Phys. Rev. B 43 11754
[31]
[32]	Xu B, Tao N J 2003 Science 301 1221
[33]
[34]	Xu X G, Xu G Jie, Cao J C, Zhang C 2011 Chin. Phys. B 20 027201
[35]
[36]	Gu C Z, Wang Q, Li J J, Xia K 2013 Chin. Phys. B 22 098107
[37]
[38]	Liu F T, Cheng Y, Chen X H, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 067302
[39]
[40]	Liu F T, Cheng Y, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 107303
[41]
[42]	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]
[43]
[44]	Rocha A R, Garcia-Suarez V M, Bailey S, Lanbert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[45]
[46]
[47]	Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press)
[48]	Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851
[49]
[50]	Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407
[51]
[52]
[53]	Ke S H, Baranger H U, Yang W T 2005 J. Chem. Phys. 122 074704
[54]
[55]	Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chem. Sin. 30 53 (in Chinese)[吴秋华, 赵朋, 刘德胜. 2014 物理化学学报 30 53]
[56]	Perdew J P 1986 Phys. Rev. B 33 8822
[57]
[58]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[59]
[60]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[61]
[62]
[63]	Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[64]	Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 140504 (in Chinese)[柳福提, 程艳, 羊富彬, 程晓洪, 陈向荣 2013 物理学报 62 140504]
[65]

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Vol. 63, Issue 17 - 2014-09-05

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