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Using nonequilibrium Green’s function method combined with density functional theory, we theoretically investigate the influences of alkaline and acid solutions on electronic transport properties in oligophenyleneethynylene molecular junctions with amino and carboxylic groups. The numerical results show that comparing with the case of neutral state, the conductance of the molecular junction is double improved and the rectifying direction is inverted when carboxylic group is deprotonated in the alkaline environment. On the other hand, the rectification ratio is enhanced trebly and the rectifying direction is inverted similarly when amino group is protonated in the acid environment. This theoretical work presents a chemically controllable method of manipulating conductance and rectification of molecular junctions.
[1] Xue Y, Ratner M A 2005 Int. J. Quantum Chem. 102 911
[2] Tsutsui M, Taniguchi M 2012 Sensors 12 7259
[3] Yin X, Li Y, Zhang Y, Li P, Zhao J 2006 Chem. Phys. Lett. 422 111
[4] Nitzan A, Ratner M A 2003 Science 300 1384
[5] Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[6] Guo C, Zhang Z H, Kwong G, Pan J B, Deng X Q, Zhang J J 2012 J. Phys. Chem. C 116 12900
[7] Zhang G P, Hu G C, Li Z L, Wang C K 2012 J. Phys. Chem. C 116 3773
[8] Zhang G P, Hu G C, Li Z L, Wang C K 2011 Chin. Phys. B 20 127304
[9] Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[10] Zhang G P, Hu G C, Song Y, Xie Z, Wang C K 2013 J. Chem. Phys. 139 094702
[11] Yin Z H, Long Y Z, Huang K, Wan M X, Chen Z J 2009 Chin. Phys. B 18 298
[12] Hao L Z, Liu Y J, Zhu J, Lei H W, Liu Y Y, Tang Z Y, Zhang Y, Zhang W L, Li Y R 2011 Chin. Phys. Lett. 28 107703
[13] Zhao P, Liu D S 2012 Chin. Phys. Lett. 29 047302
[14] Martins T B, Fazzio A, da Silva A J R 2009 Phys. Rev. B 79 115413
[15] Cai Y, Zhang A, Feng Y P, Zhang C 2011 J. Chem. Phys. 135 184703
[16] Zoltowski B D, Schwerdtfeger C, Widom J, Loros J J, Bílwes A M, Dunlap J C, Crane B R 2007 Science 316 1054
[17] Vlassiouk I, Kozel T R, Siwy Z S 2009 J. Am. Chem. Soc. 131 8211
[18] Song H, Reed M A, Lee T 2011 Adv. Mater. 23 1583
[19] Zhang L X, Cao X H, Zheng Y B, Li Y Q 2010 Electrochem. Commun. 12 1249
[20] Morales G M, Jiang P, Yuan S, Lee Y, Sanchez A, You W, Yu L 2005 J. Am. Chem. Soc. 127 10456
[21] Chen F, Li X, Hihath J, Huang Z, Tao N 2006 J. Am. Chem. Soc. 128 15874
[22] Song Y, Zou D Q, Xie Z, Zhang G P, Li Z L, Wang C K 2013 Chem. Phys. Lett. 588 155
[23] Wu S, González M T, Huber R, Grunder S, Mayor M, Schönenberger C, Calame M 2008 Nature Nanotechnol. 3 569
[24] Kostyrko T, García-Suárez V M, Lambert C J, Bulka B R 2010 Phys. Rev. B 81 085308
[25] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[26] Stokbro K, Taylor J, Brandbyge M, Ordejón P 2003 Ann. N. Y. Acad. Sci. 1006 212
[27] Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[28] Datta S 1995 Electron Transport in Mesoscopic Systems (Cambridge: Cambridge University Press) pp22–27
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[1] Xue Y, Ratner M A 2005 Int. J. Quantum Chem. 102 911
[2] Tsutsui M, Taniguchi M 2012 Sensors 12 7259
[3] Yin X, Li Y, Zhang Y, Li P, Zhao J 2006 Chem. Phys. Lett. 422 111
[4] Nitzan A, Ratner M A 2003 Science 300 1384
[5] Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[6] Guo C, Zhang Z H, Kwong G, Pan J B, Deng X Q, Zhang J J 2012 J. Phys. Chem. C 116 12900
[7] Zhang G P, Hu G C, Li Z L, Wang C K 2012 J. Phys. Chem. C 116 3773
[8] Zhang G P, Hu G C, Li Z L, Wang C K 2011 Chin. Phys. B 20 127304
[9] Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[10] Zhang G P, Hu G C, Song Y, Xie Z, Wang C K 2013 J. Chem. Phys. 139 094702
[11] Yin Z H, Long Y Z, Huang K, Wan M X, Chen Z J 2009 Chin. Phys. B 18 298
[12] Hao L Z, Liu Y J, Zhu J, Lei H W, Liu Y Y, Tang Z Y, Zhang Y, Zhang W L, Li Y R 2011 Chin. Phys. Lett. 28 107703
[13] Zhao P, Liu D S 2012 Chin. Phys. Lett. 29 047302
[14] Martins T B, Fazzio A, da Silva A J R 2009 Phys. Rev. B 79 115413
[15] Cai Y, Zhang A, Feng Y P, Zhang C 2011 J. Chem. Phys. 135 184703
[16] Zoltowski B D, Schwerdtfeger C, Widom J, Loros J J, Bílwes A M, Dunlap J C, Crane B R 2007 Science 316 1054
[17] Vlassiouk I, Kozel T R, Siwy Z S 2009 J. Am. Chem. Soc. 131 8211
[18] Song H, Reed M A, Lee T 2011 Adv. Mater. 23 1583
[19] Zhang L X, Cao X H, Zheng Y B, Li Y Q 2010 Electrochem. Commun. 12 1249
[20] Morales G M, Jiang P, Yuan S, Lee Y, Sanchez A, You W, Yu L 2005 J. Am. Chem. Soc. 127 10456
[21] Chen F, Li X, Hihath J, Huang Z, Tao N 2006 J. Am. Chem. Soc. 128 15874
[22] Song Y, Zou D Q, Xie Z, Zhang G P, Li Z L, Wang C K 2013 Chem. Phys. Lett. 588 155
[23] Wu S, González M T, Huber R, Grunder S, Mayor M, Schönenberger C, Calame M 2008 Nature Nanotechnol. 3 569
[24] Kostyrko T, García-Suárez V M, Lambert C J, Bulka B R 2010 Phys. Rev. B 81 085308
[25] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[26] Stokbro K, Taylor J, Brandbyge M, Ordejón P 2003 Ann. N. Y. Acad. Sci. 1006 212
[27] Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[28] Datta S 1995 Electron Transport in Mesoscopic Systems (Cambridge: Cambridge University Press) pp22–27
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