The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

doi:10.1088/1674-1056/20/12/127304

Abstract The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Díez-Pérez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.

Keywords: molecular electronic device rectification electronic transport property

Received: 18 May 2011
Revised: 28 June 2011
Accepted manuscript online:

PACS:	73.40.Ei	(Rectification)
	73.63.-b	(Electronic transport in nanoscale materials and structures)
	85.65.+h	(Molecular electronic devices)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10804064, 10904084, and 10974121), the Middle-Aged and Young Scientists Research Awards Foundation of Shandong Province of China (Grant No. 2009BS01009), and the Natural Science Foundation of Shandong Province of China (Grant No. ZR2010AZ002).

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Zhang Guang-Ping(张广平), Hu Gui-Chao(胡贵超), Li Zong-Liang(李宗良), and Wang Chuan-Kui(王传奎) The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions 2011 Chin. Phys. B 20 127304

[1]	Aviram A and Ratner M A 1974 Chem. Phys. Lett. 29 277
[2]	Metzger R M 2003 Ann. N.Y. Acad. Sci. 1006 252
[3]	Zhou C, Deshpande M R, Reed M A, Jones II L and Tour J M 1997 Appl. Phys. Lett. 71 611
[4]	Chen X D, Yeganeh S, Qin L D, Li S Z, Xue C, Braunschweig A B, Schatz G C, Ratner M A and Mirkin C A 2009 Nano. Lett. 9 3974
[5]	Long Y Z, Yin Z H, Hui W, Chen Z J and Wan M X 2008 Chin. Phys. B 17 2707
[6]	Hu G C, Wang H and Ren J F 2011 Chin. Phys. B 20 077306
[7]	Martin A S, Sambles J R and Ashwell G J 1993 Phys. Rev. Lett. 70 218
[8]	Ashwell G J, Sambles J R, Martin A S, Parker W G and Szablewski M 1990 J. Chem. Soc., Chem. Commun. 19 1374
[9]	Zhao J, Zeng C G, Cheng X, Wang K D, Wang G W, Yang J L, Hou J G and Zhu Q S 2005 Phys. Rev. Lett. 95 045502
[10]	Honciuc A, Jaiswal A, Gong A J, Ashworth K, Spangler C W, Peterson I R, Dalton L R and Metzger R M 2005 J. Phys. Chem. B 109 857
[11]	Shumate W J, Mattern D L, Jaiswal A, Dixon D A, White T R, Burgess J, Honciuc A and Metzger R M 2006 J. Phys. Chem. B 110 11146
[12]	Ng M K, Lee D C and Yu L P 2002 J. Am. Chem. Soc. 124 11862
[13]	Ng M K and Yu L P 2002 Angew. Chem. Int. Ed. 41 3598
[14]	Jiang P, Morales G M, You W and Yu L P 2004 Angew. Chem. Int. Ed. 43 4471
[15]	Morales G M, Jiang P, Yuan S W, Lee Y, Sanchez A, You W and Yu L P 2005 J. Am. Chem. Soc. 127 10456
[16]	D'hiez-Pérez I, Hihath J, Lee Y, Yu L P, Adamska L, Kozhushner M A, Oleynik I I and Tao N J 2009 Nat. Chem. 1 635
[17]	Stadler R, Geskin V and Cornil J 2008 J. Phys.: Condens. Matter 20 374105
[18]	Ford M J, Hoft R C, McDonagh A M and Cortie M B 2008 J. Phys.: Condens. Matter 20 374106
[19]	Oleynik I I, Kozhushner M A, Posvyanskii V S and Yu L 2006 Phys. Rev. Lett. 96 096803
[20]	Hu G C, Wei J H and Xie S J 2007 Appl. Phys. Lett. 91 142115
[21]	Gasyna Z L, Morales G M, Sanchez A and Yu L P 2006 Chem. Phys. Lett. 417 401
[22]	Huang J, Li Q X, Li Z Y and Yang J L 2009 J. Nanosci. Nanotechnol. 9 774
[23]	Li Z Y and Kosov D S 2007 Phys. Rev. B 76 035415
[24]	Li Z L, Zou B, Wang C K and Luo Y 2006 Phys. Rev. B 73 075326
[25]	Brandbyge M, Mozos J L, Ordej'on P, Taylor J and Stokbro K 2002 Phys. Rev. B 65 165401
[26]	Soler J M, Artacho E, Gale J D, Garc'hia A, Junquera J, Ordej'on P and S'anchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[27]	Troullier N and Martins J L 1990 Solid State Commun. 74 613
[28]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[30]	Datta S 1995 Electron Transport in Mesoscopic Systems (Cambridge: Cambridge University Press) pp. 319-321
[31]	Larade B, Taylor J, Zheng Q R, Mehrez H, Pomorski P and Guo H 2001 Phys. Rev. B 64 195402
[32]	Liu H M, Li P, Zhao J W, Yin X and Zhang H L 2008 J. Chem. Phys. 129 224704

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The effects of contact configurations on the rectification of dipyrimidinyl–diphenyl diblock molecular junctions

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