Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 11, 2003, Pages

  Xue, Yongqiang ^a   Ratner, Mark ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVE; BIPHENYL DITHIOL; CARBON; DNA; METAL; PHENYL DITHIOL; RADICAL; SULFUR; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CARBON NANOTUBE; ELECTRODE; ELECTRON TRANSPORT; ELECTRONICS; ENERGY; GEOMETRY; MACROMOLECULE; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULE; QUANTUM THEORY; SCANNING TUNNELING MICROSCOPY; SEMICONDUCTOR;

EID: 0242679689     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.115406     Document Type: Article

References (106)

1. A. Aviram and M.A. Ratner, Chem. Phys. Lett. 29, 277 (1974).
2. A. Aviram and M.A. Ratner Molecular Electronics: Science and Technology, edited by A. Aviram and M. Ratner (New York Academy of Sciences, New York, 1998).
3. C. Joachim, J.K. Gimzewski, and A. Aviram, Nature (London) 408, 541 (2000), and references therein.
4. M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, Science 278, 252 (1997)
5. Mark A. Reed, Proc. IEEE 97, 652 (1999), and references therein.
6. R.M. Metzger, Acc. Chem. Res. 32, 950 (1999).
7. S. Datta, W. Tian, S. Hong, R. Reifenberger, J.I. Henderson, and C.P. Kubiak, Phys. Rev. Lett. 79, 2530 (1997).
8. Y. Xue, S. Datta, S. Hong, R. Reifenberger, J.I. Henderson, and C.P. Kubiak, Phys. Rev. B. 59, 7852 (1999).
9. J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour, Science 286, 1550 (1999).
10. S. Hong, R. Reifenberger, W. Tian, S. Datta, J. Henderson, and C.P. Kubiak, Superlattices Microstruct. 28, 289 (2000).
11. Z.J. Donhauser, B.A. Mantooth, K.F. Kelly, L.A. Bumm, J.D. Monnell, J.J. Stapleton, D.W. Price, Jr. A.M. Rawlett, D.L. Allara, J.M. Tour, and P.S. Weiss, Science 292, 2303 (2001).
12. X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).
13. J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H.v. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002).
14. N.B. Zhitenev, H. Meng, and Z. Bao, Phys. Rev. Lett. 88, 226801 (2002).
15. J.G. Kushmerick, D.B. Holt, J.C. Yang, J. Naciri, M.H. Moore, and R. Shashidhar, Phys. Rev. Lett. 89, 086802 (2002).
16. J. Reichert, H.B. Weber, M. Mayor, and H.v. Löhneysen, Appl. Phys. Lett. 82, 4137 (2003).
17. C. Dekker, Phys. Today 52 (5), 22 (1999).
18. D. Porath, A. Bezryadin, S. de Vries, and C. Dekker, Nature (London) 403, 635 (2000).
19. Y. Xue, S. Datta, and M.A. Ratner, J. Chem. Phys. 115, 4292 (2001).
20. Y. Xue, S. Datta, and M.A. Ratner, Chem. Phys. 281, 151 (2002)
21. Y. Xue, Ph.D. thesis, School of Electrical and Computer Engineering, Purdue University, 2000.
22. P.S. Damle, A.W. Ghosh, and S. Datta, Phys. Rev. B. 64, 201403 (2001).
23. M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84, 979 (2000)
24. N.D. Lang and Ph. Avouris, Phys. Rev. B. 64, 125323 (2001).
25. M. Di Ventra and N.D. Lang, Phys. Rev. B. 65, 045402 (2001).
26. J. Taylor, H. Guo, and J. Wang, Phys. Rev. B. 63, 245407 (2001).
27. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B. 65, 165401 (2002).
28. J. Heurich, J.C. Cuevas, W. Wenzel, and G. Schön, Phys. Rev. Lett. 88, 256803 (2002).
29. A. Nitzan, Annu. Rev. Phys. Chem. 55, 681 (2001).
30. E.G. Emberly and G. Kirczenow, Phys. Rev. B. 60, 6028 (1999).
31. L.E. Hall, J.R. Reimers, N.S. Hush, and K. Silverbrook, J. Chem. Phys. 112, 1510 (2000).
32. P.A. Derosa and J.M. Seminario, J. Phys. Chem. B. 105, 471 (2001)
33. J.M. Seminario, A.G. Zacarias, and J.M. Tour, J. Am. Chem. Soc. 121, 411 (1999).
34. B.C. Stipe, M.A. Rezaei, and W. Ho, Science 280, 1732 (1998)
35. B.C. Stipe M.A. Rezaei W. Ho Phys. Rev. Lett. 82, 1724 (1999).
36. Z.G. Yu, D.L. Smith, A. Saxena, and A.R. Bishop, Phys. Rev. B. 59, 16 001 (1999).
37. H. Ness, S.A. Shevlin, and A.J. Fisher, Phys. Rev. B. 63, 125422 (2001).
38. L.V. Keldysh, Sov. Phys. JETP 20, 1018 (1965).
39. D.C. Langreth, in Linear and Non-linear Electron Transport in Solids, edited by J.T. Devreese and E. Van Doren (Plenum Press, New York, 1976).
40. P. Danielewicz, Ann. Phys. (N.Y.) 152, 239 (1984).
41. G.D. Mahan, Phys. Rep. 145, 251 (1987).
42. H. Haug and A-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors (Springer-Verlag, Berlin, 1996).
43. W.G. Aulbur, L. Jönsson, and J.W. Wilkins, Solid State Phys. 54, 1 (1999).
44. Theory of The Inhomogeneous Electron Gas, edited by S. Lundqvist and N.H. March (Plenum Press, New York, 1983).
45. R.M. Dreizler and E.K.U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
46. R. Hoffmann, Rev. Mod. Phys. 60, 601 (1988).
47. T.A. Albright, J.K. Burdett, and M.-H. Whangbo, Orbital Interactions in Chemistry (John Wiley and Sons, New York, 1985).
48. A.R. Williams, P.J. Feibelman, and N.D. Lang, Phys. Rev. B. 26, 5433 (1982).
49. G.P. Brivio and M.I. Trioni, Rev. Mod. Phys. 71, 231 (1999).
50. S.N. Yaliraki, A.E. Roitberg, C. Gonzalez, and M.A. Ratner, J. Chem. Phys. 111, 6997 (1999).
51. M. Magoga and C. Joachim, Phys. Rev. B. 56, 4722 (1997).
52. R. Landauer, IBM J. Res. Dev. 1, 223 (1957)
53. IBM J. Res. Dev. R. Landauer 32, 306 (1988).
54. R. Zeller, J. Deuta, and P.H. Dederichs, Solid State Commun. 44, 993 (1982).
55. A.D. Becke, J. Chem. Phys. 88, 2547 (1988).
56. Y. Meir and N.S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
57. S. Datta, Electron Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
58. J.C. Cuevas, A.L. Yeyati, and A. Martin-Rodero, Phys. Rev. Lett. 80, 1066 (1998).
59. A.D. Becke, Phys. Rev. A. 38, 3098 (1988).
60. J.P. Perdew and Y. Wang, Phys. Rev. B. 38, 12-228 (1988)
61. M. Ernzerhof, J.P. Perdew, and K. Burke, in Density Functional Theory I, edited by R. F. Nalewajski (Springer, Berlin, 1996).
62. O. Gunnarson and B.I. Lundqvist, Phys. Rev. B. 13, 4274 (1976)
63. R.O. Jones and O. Gunnarson, Rev. Mod. Phys. 61, 689 (1989).
64. L.R. Kahn, P. Bybutt, and D.G. Truhlar, J. Chem. Phys. 65, 3826 (1976).
65. W.J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984)
66. J. Chem. Phys. P.J. Hay and W.R. Wadt, 82, 270 (1985).
67. P.J. Hay and W.R. Wadt [J. Chem. Phys. 82, 270 (1985)].
68. [H. Basch (unpublished)].
69. V. Saunders, R. Dovesi, C. Roetti, M. Causa, N. Harrison, R. Orlando, and C.M. Zicovich-Wilson, Università di Torino, Torino, 1998, e.g., Y. Noel, C.M. Zicovich-Wilson, B. Civalleri, Ph. D’Arco, and R. Dovesi, Phys. Rev. B. 65, 014111 (2001)
70. A. Kokaly and M. Causa, J. Phys.: Condens. Matter 11, 7463 (1999).
71. D.A. Papaconstantopoulos, Handbook of the Band Structure of Elemental Solids (Plenum Press, New York, 1986).
72. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J. A. Montgomery, Jr. R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople, GAUSSIAN98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
73. V. Heine, Phys. Rev. 138, A1689 (1965).
74. J. Tersoff, Phys. Rev. Lett. 52, 465 (1984)
75. J. Tersoff, Phys. Rev. B. 30, 4874 (1984).
76. W. Mönch, Rep. Prog. Phys. 53, 221 (1990).
77. E.H. Rhoderick and R.H. Williams, Metal-Semiconductor Contact, 2nd ed. (Oxford University Press, Oxford, 1988).
78. V. Mujica, A.E. Roitberg, and M.A. Ratner, J. Chem. Phys. 112, 6834 (2000).
79. The Force Concept in Chemistry, edited by B.M. Deb (Van Norstrand Reinhold Company, New York, 1981).
80. A.H. Verbruggen, IBM J. Res. Dev. 32, 93 (1988).
81. F. Kassubek, C.A. Stafford, and H. Grabert, Phys. Rev. B. 59, 7560 (1999).
82. A. Wacker, Phys. Rep. 357, 1 (2002).
83. Single Charge Tunneling, edited by H. Grabert and M.H. Devoret (Plenum, New York, 1992).
84. M.H. Devoret, D. Esteve, H. Grabert, G.-L. Ingold, H. Pothier, and C. Urbina, Phys. Rev. Lett. 64, 1824 (1990).
85. G.-L. Ingold and Yu.V. Nazarov, in Single Charge Tunneling (Ref. 70).
86. C. Kergueris, J.-P. Bourgoin, S. Palacin, D. Esteve, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B. 59, 12-505 (1999).
87. H. Park, J. Park, A.K.L. Lim, E.H. Anderson, A.P. Alivisatos, and P.L. McEuen, Nature (London) 407, 57 (2000).
88. C.P. Collier, T. Vossmeyer, and J.R. Heath, Annu. Rev. Phys. Chem. 49, 371 (1998).
89. U. Simon and G. Schön, in Handbook of Nanostructured Materials and Nanotechnology, edited by H.S. Nalwa (Academic Press, New York, 2000), Vol. 3.
90. Y. Xue and M.A. Ratner (unpublished).
91. H. Schoeller and G. Schön, Phys. Rev. B. 50, 18-436 (1994)
92. H. Schoeller, G. Schön Physica (Amsterdam) 203, 423 (1994).
93. J. König, H. Schoeller, and G. Schön, Phys. Rev. Lett. 78, 4482 (1997)
94. J. König H. Schoeller G. Schön Phys. Rev. B. 58, 7882 (1998).
95. J. Park, A.N. Pasupathy, J.I. Goldsmith, C. Chang, Y. Yalsh, J.R. Petta, M. Rinkoski, J.P. Sethna, H.D. Abruña, P.L. McEuen, and D.C. Ralph, Nature (London) 417, 722 (2002).
96. W. Liang, M.P. Shores, M. Bockrath, J.R. Long, and H. Park, Nature (London) 417, 725 (2002).
97. J. König, J. Schmid, H. Schoeller, and G. Schön, Phys. Rev. B. 54, 16-820 (1996).
98. I.H. Campbell and D.L. Smith, Solid State Phys. 55, 1 (2001).
99. D. Janes (private communication).
100. P.K.H. Ho, M. Granström, R.H. Friend, and N.C. Greenham, Adv. Mater. (Weinheim, Ger.) 10, 769 (1998).
101. J. Cui, Q. Huang, Q. Wang, and T.J. Marks, Langmuir 17, 2051 (2001).
102. F. Leonard and J. Tersoff, Phys. Rev. Lett. 83, 5174 (1999).
103. Y. Xue and M.A. Ratner, Appl. Phys. Lett. (to be published).
104. K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón, Comput. Mater. Sci. 27, 151 (2003).
105. J. Taylor, M. Brandbyge, and K. Stokbro, Phys. Rev. Lett. 89, 138301 (2002)
106. Y. Xue and M.A. Ratner (unpublished).