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分子整流器整流特性的键桥调控效应

潘金波 张振华 邱明 郭超

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分子整流器整流特性的键桥调控效应

潘金波, 张振华, 邱明, 郭超

Regulating effect of a bonding bridge on rectifying performance in molecular rectifiers

Pan Jin-Bo, Zhang Zhen-Hua, Qiu Ming, Guo Chao
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  • 利用密度泛函理论和非平衡格林函数方法,研究了基于同一分子在不同空间构型下形成的三个不同分子器件的电子输运特性及整流效果. 研究表明:旋转中间苯环(键桥——π桥),能明显改变整流效果,这是因为改变了分子轨道的离域性,这一发现说明通过改变键桥的空间取向能有效地调控分子整流器的整流性质,这对于设计新型分子整流器有重要意义.
    Using the density-functional theory and the non-equilibrium Greens 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.
    • 基金项目: 国家自然科学基金(批准号:61071015,60771059),湖南省教育厅重点科技项目(批准号:08A005)和湖南省研究生科研创新基金(批准号:CX2010B358)资助的课题.
    [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 物理学报 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 物理学报 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 物理学报 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

  • [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 物理学报 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 物理学报 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 物理学报 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

计量
  • 文章访问数:  7227
  • PDF下载量:  602
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-05-29
  • 修回日期:  2010-06-21
  • 刊出日期:  2011-03-15

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