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).

References

[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]

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]

[1]	Zhou Zhan-Hui, Li Qun, He Xiao-Min. Electron transport mechanism in AlN/β-Ga₂O₃ heterostructures. Acta Physica Sinica, 2023, 72(2): 028501. doi: 10.7498/aps.72.20221545
[2]	Xing Hai-Ying, Zhang Zi-Han, Wu Wen-Jing, Guo Zhi-Ying, Ru Jin-Dou. Regulation and mechanism of graphene electrode bending on negative differential resistance of 2-phenylpyridine molecular devices. Acta Physica Sinica, 2023, 72(3): 038502. doi: 10.7498/aps.72.20221212
[3]	Cui Yan, Xia Cai-Juan, Su Yao-Heng, Zhang Bo-Qun, Zhang Ting-Ting, Liu Yang, Hu Zhen-Yang, Tang Xiao-Jie. Switching characteristics of anthraquinone molecular devices based on graphene electrodes. Acta Physica Sinica, 2021, 70(3): 038501. doi: 10.7498/aps.70.20201095
[4]	He Yan-Bin, Bai Xi. Electron transport of one-dimensional non-conjugated (CH₂)_n molecule chain coupling to graphene electrode. Acta Physica Sinica, 2021, 70(4): 046201. doi: 10.7498/aps.70.20200953
[5]	Liang Jin-Tao, Yan Xiao-Hong, Zhang Ying, Xiao Yang. Non-collinear magnetism and electronic transport of boron or nitrogen doped zigzag graphene nanoribbon. Acta Physica Sinica, 2019, 68(2): 027101. doi: 10.7498/aps.68.20181754
[6]	Cui Yan, Xia Cai-Juan, Su Yao-Heng, Zhang Bo-Qun, Chen Ai-Min, Yang Ai-Yun, Zhang Ting-Ting, Liu Yang. Rectifying performances of oligo phenylene ethynylene molecular devices based on graphene electrodes. Acta Physica Sinica, 2018, 67(11): 118501. doi: 10.7498/aps.67.20180088
[7]	Liu Fu-Ti, Zhang Shu-Hua, Cheng Yan, Chen Xiang-Rong, Cheng Xiao-Hong. Theoretical calculation of electron transport properties of atomic chains of (GaAs)n (n=1-4). Acta Physica Sinica, 2016, 65(10): 106201. doi: 10.7498/aps.65.106201
[8]	Chen Xiao-Bin, Duan Wen-Hui. Quantum thermal transport and spin thermoelectrics in low-dimensional nano systems: application of nonequilibrium Green's function method. Acta Physica Sinica, 2015, 64(18): 186302. doi: 10.7498/aps.64.186302
[9]	Huang Yao-Qing, Hao Cheng-Hong, Zheng Ji-Ming, Ren Zhao-Yu. Si cluster based spintronics:a density functional theory study. Acta Physica Sinica, 2013, 62(8): 083601. doi: 10.7498/aps.62.083601
[10]	Liu Fu-Ti, Cheng Yan, Yang Fu-Bin, Cheng Xiao-Hong, Chen Xiang-Rong. First-principles calculations of the electron transport through Si4 cluster. Acta Physica Sinica, 2013, 62(14): 140504. doi: 10.7498/aps.62.140504
[11]	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. Acta Physica Sinica, 2013, 62(10): 107401. doi: 10.7498/aps.62.107401
[12]	Hu Fei, Duan Ling, Ding Jian-Wen. Electronic transport in hybrid contact of doubly-stacked zigzag graphene nanoribbons. Acta Physica Sinica, 2012, 61(7): 077201. doi: 10.7498/aps.61.077201
[13]	Fan Zhi-Qiang, Xie Fang. Effect of B and N doping on the negative differential resistance in molecular device. Acta Physica Sinica, 2012, 61(7): 077303. doi: 10.7498/aps.61.077303
[14]	Pan Jin-Bo, Zhang Zhen-Hua, Qiu Ming, Guo Chao. Regulating effect of a bonding bridge on rectifying performance in molecular rectifiers. Acta Physica Sinica, 2011, 60(3): 037302. doi: 10.7498/aps.60.037302
[15]	Guo Chao, Zhang Zhen-Hua, Pan Jin-Bo, Zhang Jun-Jun. Effects of end groups on the rectifying performance in D-B-A molecular rectifiers. Acta Physica Sinica, 2011, 60(11): 117303. doi: 10.7498/aps.60.117303
[16]	Zheng Ji-Ming, Zhao Pei, Chen You-Wei, Ren Zhao-Yu, Guo Ping. Theoretical investigation on electron transport properties of singlewall carbon nanotube with oxygen molecular absorption. Acta Physica Sinica, 2011, 60(6): 068501. doi: 10.7498/aps.60.068501
[17]	Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming. Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica, 2010, 59(3): 1707-1711. doi: 10.7498/aps.59.1707
[18]	Qiu Ming, Zhang Zhen-Hua, Deng Xiao-Qing. Analysis on transport sensitivity for a carbon atomic wire attached with side groups. Acta Physica Sinica, 2010, 59(6): 4162-4169. doi: 10.7498/aps.59.4162
[19]	Zheng Xin-Liang, Zheng Ji-Ming, Ren Zhao-Yu, Guo Ping, Tian Jin-Shou, Bai Jin-Tao. First-principles investigations on the electron transport of a TaSi3 cluster. Acta Physica Sinica, 2009, 58(8): 5709-5715. doi: 10.7498/aps.58.5709
[20]	Niu Xiu-Ming, Qi Yuan-Hua. Theoretical study of the electron transport in the molecular contact. Acta Physica Sinica, 2008, 57(11): 6926-6931. doi: 10.7498/aps.57.6926

Catalog

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

Metrics

Abstract views: 9358
PDF Downloads: 583
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板