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As a basic functional unit of molecular electronics, the structure of single molecule sandwiched between nano-electrodes has attracted a lot of interest in molecular science, in particular, its current-voltage (I-V) characteristic induced by an external field. Aiming at the molecular nano-junction which is composed of lead/molecule/lead, we use the method of extended master equation to compute the steady and transient current in the molecular nano-junction under the action of an externally applied electric field. The current can be adjusted by the external field, the relaxation in the molecule, the intra-molecular vibrational energy redistribution, etc. Owing to the strong electronic-vibrational coupling, the I-V curve has an inelastic characteristic in the molecular nano-junction and the stable current increases stepwise with the applied bias voltage increasing. The Franck-Condon blockage can be effectively removed by the external field. The molecular nano-junction being excited by different-width Gaussian pulses, the currents in the molecular nano-junction take different times to reach their steady state. The pulse width has a strong effect on the transient current enhancement. The transient current appears obviously for the 1 ps width pulse excitation. In this case the molecule is at a non-equilibrium state and the currents at both ends of the molecule are different. With the pulse width and the applied voltage increasing, the current through the molecular nano-junction tends to be balanced.
[1] Gupta C, Shannon M A, Kenis P J A 2009 J. Phys. Chem. C 113 4687
[2] Gupta C, Shannon M A, Kenis P J A 2009 J. Phys. Chem. C 113 9375
[3] van der Molen S J, Liao J, Kudernac T, Agustsson J S, Bernard L, Calame M, van Wees B J, Feringa B L, Schoanenberger C 2009 Nano Lett. 9 76
[4] Long M, Chen K Q, Wang L, Qing W, Zou B S, Shuai Z 2008 Appl. Phys. Lett. 92 215
[5] Fan Z, Chen K 2010 Appl. Phys. Lett. 96 053509
[6] Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Chen K Q 2013 Appl. Phys. Lett. 102 013113
[7] Zeng J, Chen K Q 2014 Appl. Phys. Lett. 104 033104
[8] Yaswant V, Kumar A, Sambandan 2016 Appl. Phys. Lett. 109 024101
[9] Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Yang C H, Sun L, Zhu H L 2016 Carbon 98 179
[10] Zeng J, Xie F, Chen K Q 2016 Carbon 98 607
[11] Ying H, Zhou W X, Chen K Q, Zhou G 2014 Comp. Mater. Sci. 82 33
[12] Mii T, Tikhodeev S G, Ueba H 2003 Phys. Rev. B 68 205406
[13] Galperin M, Nitzan A, Ratner M A 2006 Phys. Rev. B 73 045314
[14] Harbola U, Esposito M, Mukamel S 2006 Phys. Rev. B 74 4070
[15] May V, Khn O I V 2006 Chem. Phys. Lett. 420 192
[16] Joachim C, Ratner M A 2005 Proc. Natl. Acad. Sci. USA 102 8801
[17] Qiu X H, Nazin G V, Ho W 2004 Phys. Rev. Lett. 92 206102
[18] Liu S, Nurbawono A, Zhang C 2015 Sci. Rep. 5 15386
[19] Kaun C C, Seideman T 2005 Phys. Rev. Lett. 94 226801
[20] Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J 2007 Acta Phys. Sin. 56 4884 (in Chinese)[夏蔡娟, 房常峰, 胡贵超, 李冬梅, 刘德胜, 解士杰 2007 物理学报 56 4884]
[21] Derosa P A, Seminario J M 2001 J. Phys. Chem. B 105 471
[22] Emberly E G, Kirczenow G 2003 Phys. Rev. Lett. 91 188301
[23] Zhang C, Du M H, Cheng H P, Zhang X G, Roitberg A E 2004 Phys. Rev. Lett. 92 158301
[24] Pati R, Karna S P 2004 Phys. Rev. B 69 155419
[25] May V, Kuehn O 2008 Phys. Rev. B 77 115440
[26] May V, Kuehn O 2008 Phys. Rev. B 77 115439
[27] Wang L X, May V 2011 Chem. Chem. Phys. 13 8755
[28] Dulic D, van der Molen S J, Kudernac T, Jonkman H T, de Jong J J D, Bowden T N, van Esch J, Feringa B L, van Wees B J 2003 Phys. Rev. Lett. 91 207402
[29] Galperin M, Nitzan A 2005 Phys. Rev. Lett. 95 206802
[30] Flaxer E, Sneh O, Cheshnovsky O 1993 Science 262 2012
[31] Berndt R, Gaisch R, Gimzewski J K, Reihi B, Schlittler R R 1993 Science 262 1425
[32] Qiu X H, Nazin G V, Ho W 2003 Science 299 542
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[1] Gupta C, Shannon M A, Kenis P J A 2009 J. Phys. Chem. C 113 4687
[2] Gupta C, Shannon M A, Kenis P J A 2009 J. Phys. Chem. C 113 9375
[3] van der Molen S J, Liao J, Kudernac T, Agustsson J S, Bernard L, Calame M, van Wees B J, Feringa B L, Schoanenberger C 2009 Nano Lett. 9 76
[4] Long M, Chen K Q, Wang L, Qing W, Zou B S, Shuai Z 2008 Appl. Phys. Lett. 92 215
[5] Fan Z, Chen K 2010 Appl. Phys. Lett. 96 053509
[6] Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Chen K Q 2013 Appl. Phys. Lett. 102 013113
[7] Zeng J, Chen K Q 2014 Appl. Phys. Lett. 104 033104
[8] Yaswant V, Kumar A, Sambandan 2016 Appl. Phys. Lett. 109 024101
[9] Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Yang C H, Sun L, Zhu H L 2016 Carbon 98 179
[10] Zeng J, Xie F, Chen K Q 2016 Carbon 98 607
[11] Ying H, Zhou W X, Chen K Q, Zhou G 2014 Comp. Mater. Sci. 82 33
[12] Mii T, Tikhodeev S G, Ueba H 2003 Phys. Rev. B 68 205406
[13] Galperin M, Nitzan A, Ratner M A 2006 Phys. Rev. B 73 045314
[14] Harbola U, Esposito M, Mukamel S 2006 Phys. Rev. B 74 4070
[15] May V, Khn O I V 2006 Chem. Phys. Lett. 420 192
[16] Joachim C, Ratner M A 2005 Proc. Natl. Acad. Sci. USA 102 8801
[17] Qiu X H, Nazin G V, Ho W 2004 Phys. Rev. Lett. 92 206102
[18] Liu S, Nurbawono A, Zhang C 2015 Sci. Rep. 5 15386
[19] Kaun C C, Seideman T 2005 Phys. Rev. Lett. 94 226801
[20] Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J 2007 Acta Phys. Sin. 56 4884 (in Chinese)[夏蔡娟, 房常峰, 胡贵超, 李冬梅, 刘德胜, 解士杰 2007 物理学报 56 4884]
[21] Derosa P A, Seminario J M 2001 J. Phys. Chem. B 105 471
[22] Emberly E G, Kirczenow G 2003 Phys. Rev. Lett. 91 188301
[23] Zhang C, Du M H, Cheng H P, Zhang X G, Roitberg A E 2004 Phys. Rev. Lett. 92 158301
[24] Pati R, Karna S P 2004 Phys. Rev. B 69 155419
[25] May V, Kuehn O 2008 Phys. Rev. B 77 115440
[26] May V, Kuehn O 2008 Phys. Rev. B 77 115439
[27] Wang L X, May V 2011 Chem. Chem. Phys. 13 8755
[28] Dulic D, van der Molen S J, Kudernac T, Jonkman H T, de Jong J J D, Bowden T N, van Esch J, Feringa B L, van Wees B J 2003 Phys. Rev. Lett. 91 207402
[29] Galperin M, Nitzan A 2005 Phys. Rev. Lett. 95 206802
[30] Flaxer E, Sneh O, Cheshnovsky O 1993 Science 262 2012
[31] Berndt R, Gaisch R, Gimzewski J K, Reihi B, Schlittler R R 1993 Science 262 1425
[32] Qiu X H, Nazin G V, Ho W 2003 Science 299 542
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