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Using the density-functional theory and the non-equilibrium Greens function method, we investigated the electronic transport properties and rectifying performance of three different molecular devices based on different molecular configurations of the same molecule species. The results show that rotation of a mid-benzene ring (bonding bridge—πbridge) can change the delocalization of a molecular orbital and thus change their transport property and rectifying performance. This finding suggests that the variation of the bonding bridge orientation can control the rectifying performance of a molecular device effectively. It is of significance for designing a novel molecular rectifier.
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Keywords:
- molecular rectifier /
- bonding bridge /
- density-functional theory /
- non-equilibrium Greens function method
[1] Wang Z C, Gu T, Tada T, Watanabe S 2008 Appl. Phys. Lett. 93 152106
[2] van der Molen S J, Liao J H, Kudernac T, Agustsson J S, Bernard L, Calame M, van Wees B J , Feringa B L, Schonenberger C 2009 Nano Lett. 9 76
[3] Zhao P, Fang C F, Xia C J, Wang Y M, Gao K, Liu D S, Xie S J 2008 Acta Phys. Sin. 57 3747 (in Chinese) [赵 朋、 房常峰、 夏蔡娟、 王一鸣、 高 琨、 刘德胜、 解士杰 2008 57 3747]
[4] Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[5] Long M Q, Chen K Q, Wang L L 2007 Appl. Phys. Lett. 91 233512
[6] Fan Z Q, Chen K Q, Wan Q, Duan W H, Zou B S, Shuai Z 2008 Appl. Phys. Lett. 92 263304
[7] Li T, Li C P, Zhang M, Wang B, Yan H 2007 Acta Phys. Sin. 56 4132 (in Chinese)[李 彤、 李驰平、 张 铭、 王 波、 严 辉 2007 56 41342]
[8] Oleynik I I, Kozhushner M A, Posvyanskii V S, Yu L 2006 Phys. Rev.Lett. 96 096803
[9] Deng X Q, Zhou J C, Zhang Z H, Tang G P, Qiu M 2009 Appl. Phys. Lett. 95 103113
[10] 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 59 2714]
[11] Ren Y, Chen K Q, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 183506
[12] Trilisa M P, Smith R G, Marsh C, Dunietz B D 2008 J. Chem. Phys. 128 154706
[13] Ellenbogen J C, Love J C 2000 Proc. IEEE 88 386
[14] Stokbro K, Taylor J 2003 J. Am. Chem. Soc. 125 3674
[15] Stadler R, Geskin V, Cornil J 2008 J. Phys.: Condens Matter 20 374105
[16] Ford M J, Hoft R C, Mcdonagh A M, Cortie M B 2008 J. Phys.: Condens Matter 20 374106
[17] Kornilovitch P E, Bratkovsky A M, Stanley Williams R 2002 Phys. Rev. B 66 165436
[18] Taylor J, Brandbyge M, Stokbro K 2002 Phys. Rev. Lett. 89 138301
[19] Lenfant S, Krzeminski C, Delerue C, Allan G, Vuillaume D 2003 Nano Lett. 3 741
[20] Xue Y, Datta S, Hong S, Reifenberger R 1999 Phys. Rev. B 59 R7852
[21] Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D, Doerrer L H 2006 J. Phys. Chem. B 110 2462
[22] Yin X, Liu H M, Zhao J W 2006 J. Chem. Phys. 125 094711
[23] Troisi A, Ratner M A 2004 Nano. Lett. 4 4
[24] Pati1 R, Karna S P 2004 Phys. Rev. B 69 155419
[25] Liu H M, Li P, Zhao J W 2008 J. Chem. Phys. 129 224704
[26] Zhang Z H, Yang Z, Yuan J H, Zhang H, Deng X Q, Qiu M 2008 J. Chem. Phys. 129 094702
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[1] Wang Z C, Gu T, Tada T, Watanabe S 2008 Appl. Phys. Lett. 93 152106
[2] van der Molen S J, Liao J H, Kudernac T, Agustsson J S, Bernard L, Calame M, van Wees B J , Feringa B L, Schonenberger C 2009 Nano Lett. 9 76
[3] Zhao P, Fang C F, Xia C J, Wang Y M, Gao K, Liu D S, Xie S J 2008 Acta Phys. Sin. 57 3747 (in Chinese) [赵 朋、 房常峰、 夏蔡娟、 王一鸣、 高 琨、 刘德胜、 解士杰 2008 57 3747]
[4] Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[5] Long M Q, Chen K Q, Wang L L 2007 Appl. Phys. Lett. 91 233512
[6] Fan Z Q, Chen K Q, Wan Q, Duan W H, Zou B S, Shuai Z 2008 Appl. Phys. Lett. 92 263304
[7] Li T, Li C P, Zhang M, Wang B, Yan H 2007 Acta Phys. Sin. 56 4132 (in Chinese)[李 彤、 李驰平、 张 铭、 王 波、 严 辉 2007 56 41342]
[8] Oleynik I I, Kozhushner M A, Posvyanskii V S, Yu L 2006 Phys. Rev.Lett. 96 096803
[9] Deng X Q, Zhou J C, Zhang Z H, Tang G P, Qiu M 2009 Appl. Phys. Lett. 95 103113
[10] 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 59 2714]
[11] Ren Y, Chen K Q, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 183506
[12] Trilisa M P, Smith R G, Marsh C, Dunietz B D 2008 J. Chem. Phys. 128 154706
[13] Ellenbogen J C, Love J C 2000 Proc. IEEE 88 386
[14] Stokbro K, Taylor J 2003 J. Am. Chem. Soc. 125 3674
[15] Stadler R, Geskin V, Cornil J 2008 J. Phys.: Condens Matter 20 374105
[16] Ford M J, Hoft R C, Mcdonagh A M, Cortie M B 2008 J. Phys.: Condens Matter 20 374106
[17] Kornilovitch P E, Bratkovsky A M, Stanley Williams R 2002 Phys. Rev. B 66 165436
[18] Taylor J, Brandbyge M, Stokbro K 2002 Phys. Rev. Lett. 89 138301
[19] Lenfant S, Krzeminski C, Delerue C, Allan G, Vuillaume D 2003 Nano Lett. 3 741
[20] Xue Y, Datta S, Hong S, Reifenberger R 1999 Phys. Rev. B 59 R7852
[21] Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D, Doerrer L H 2006 J. Phys. Chem. B 110 2462
[22] Yin X, Liu H M, Zhao J W 2006 J. Chem. Phys. 125 094711
[23] Troisi A, Ratner M A 2004 Nano. Lett. 4 4
[24] Pati1 R, Karna S P 2004 Phys. Rev. B 69 155419
[25] Liu H M, Li P, Zhao J W 2008 J. Chem. Phys. 129 224704
[26] Zhang Z H, Yang Z, Yuan J H, Zhang H, Deng X Q, Qiu M 2008 J. Chem. Phys. 129 094702
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