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Using the density-functional theory and the non-equilibrium Greens function method, we investigate the electronic transport properties and rectifying performances of four different molecular devices based on different end groups from the same D-B-A molecule. The results show that the end groups can significantly affect the rectifying performances of such molecular rectifiers, because the end groups can influence the coupling effects between the molecule and the electrodes, thus changing the delocalization of molecular orbitals, and further changing their transport properties and rectifying performances. More interestingly, it is found that the rectifying directions and working mechanism for all of our studied systems are in disagreement with ones proposed originally by Aviram and Ratner. This property can be rationalized through the asymmetric shift of molecular levels under biases of different polarities.
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Keywords:
- molecular rectifier /
- end groups /
- density-functional theory /
- non-equilibrium Greens function method
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[1] Stephane L, Christophe K, Christophe D, Guy A, Dominique V 2003 Nano Lett. 3 741
[2] [3] Oleynik I I, Kozhushner M A, Posvyanskii V S, Yu L 2006 Phys. Rev.Lett. 96 096803
[4] [5] Deng X Q, Zhou J C, Zhang Z H 2010 Acta Phys. Sin. 59 2714 (in Chinese) [邓小清、周继承、张振华 2010 物理学报 59 2714]
[6] [7] Deng X Q, Zhou J C, Zhang Z H, Tang G P, Qiu M 2009 Appl. Phys. Lett. 95 103113
[8] Deng X Q, Zhou J C, Zhang Z H, Qiu M, Tang G P 2009 Appl. Phys. Lett. 95 163109
[9] [10] [11] Pan J B, Zhang Z H, Deng X Q, Qiu M, Guo C 2010 Appl. Phys. Lett.97 203104
[12] [13] Pan J B, Zhang Z H, Deng X Q, Qiu M, Guo C 2011 Appl. Phys. Lett. 98 013503
[14] [15] Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[16] [17] Guisinger N P, Basu R, Baluch A S, Hersam M C 2004 Nanotechnology 15 452
[18] [19] Long M Q, Chen K Q, Wang L L 2007 Appl. Phys. Lett. 91 233512
[20] Wang Z C, Gu T, Tada T, Watanabe S 2008 Appl. Phys. Lett. 93 152106
[21] [22] S J van der Molen, Liao J H, Kudernac T, Agustsson J S, Bernard L, Calame M, Wees B J van, Feringa B L, Schonenberger C 2009 Nano Lett. 9 76
[23] [24] Donhauser Z J, Mantooth B A, Kelly L A, Monmell J D 2001 Science 292 2303
[25] [26] Ren Y, Chen K Q, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 183506
[27] [28] Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[29] [30] [31] Chen B, Metzger R M 1999 J. Phys. Chem. B 103 4447
[32] [33] Krzeminski C, Delerue C 2001 Phys. Rev. B 64 085405
[34] Ford M J,Hoft R C, Mcdonagh A M, Cortie M B 2008 J. Phys.: Conden. Matter 20 374106
[35] [36] [37] Stadler R, Geskin V, Cornil J 2008 J. Phys.: Conden. Matter 20 374105
[38] [39] Lenfant S, Krzeminski C, Delerue C, Allan G, Vuillaume D 2003 Nano Lett. 3 741
[40] Xue Y, Datta S, Hong S, Reifenberger R 1999 Phys. Rev. B 59 R7852
[41] [42] [43] Zou B, Li Z L, Wang C K, Xue Q K 2005 Acta Phys. Sin.54 1341 (in Chinese) [邹 斌、李宗良、王传奎、薛其坤 2005 物理学报 54 1341]
[44] [45] Li Z L, Wang C K, Luo Y, Xue Q K 2004 Acta Phys. Sin.53 1490 (in Chinese) [李宗良、王传奎、罗 毅、薛其坤 2004 物理学报 53 1490]
[46] [47] Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D, Doerrer L H 2006 J. Phys. Chem. B 110 2462
[48] Yin X, Liu H M, Zhao J W 2006 J. Chem. Phys. 125 094711
[49] [50] [51] Xia C J, Fang C F, Hu Z G, Li D M, Liu D S, Jie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148 (in Chinese) [夏蔡娟、房常峰、胡朝贵、李冬梅、刘德胜、解士杰、赵明文 2008 物理学报 57 3148]
[52] [53] Liu H M, Li P, Zhao J W 2008 J. Chem. Phys. 129 224704
[54] [55] Zhang Z H, Deng X Q, Tan X Q, Qiu M, Pan J B 2010 Appl. Phys. Lett. 97 183105
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