Ab initio modeling of quantum transport properties of molecular electronic devices

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 24, 2001, Pages

  Taylor, Jeremy ^a   Guo, Hong ^a   Wang, Jian ^b  

^a MCGILL UNIVERSITY   (Canada)

^b UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM;

ARTICLE; CALCULATION; CONDUCTANCE; DEVICE; ELECTRICITY; ELECTRODE; ELECTRONICS; ENERGY; MODEL; MOLECULE; NANOPARTICLE; QUANTUM MECHANICS; TECHNIQUE; THEORY;

EID: 4243720937     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.245407     Document Type: Article

References (101)

1. See, for example, Chem. Eng. News May 47 (2000).
2. M F. Crommie, C P. Lutz, and D M. Eigler, Science262, 218 (1993).
3. H C. Manoharan, C P. Lutz, and D M. Eigler, Nature (London)413, 513 (2000).
4. S. Iijima, Nature (London)354, 56 (1991).
5. C P. Collier, E W. Wong, M. Belohradsk, F M. Raymo, J F. Stoddart, P J. Kuekes, R S. Williams, and J R. Heath, Science285, 391 (1999);
6. ScienceC P. CollierE W. WongM. BelohradskF M. RaymoJ F. StoddartP J. KuekesR S. WilliamsJ R. Heath289, 1172 (2000).
7. M A. Reed, C. Zhou, and C J. Muller, Science278, 252 (1997);
8. ScienceJ. Chen, M A. Reed, and A M. Rawlett, 286, 1550 (1999);
9. J. Chen, W. Wang, M A. Reed, A M. Rawlett, D W. Price, and J M. Tour, Appl. Phys. Lett.77, 1224 (2000).
10. C. Joachim, J K. Gimzewski, R R. Shlitter, and C. Chavy, Phys. Rev. Lett.74, 2102 (1995);
11. J K. Gimzewski and C. Joachim, Science283, 1683 (1999).
12. T. Rueckes, K. Kim, E. Joselevich, G Y. Tseng, C.-L. Cheung, and C M. Lieber, Science289, 94 (2000).
13. S J. Tans, M H. Devoret, R M. Alwin, and H. Dai, Nature (London)386, 474 (1997);
14. Nature (London)S J. Tans, J. Verschueren, R M. Alwin, and C. Dekker, 393, 49 (1998).
15. J W G. Wildoeer, L C. Venema, and A G. Rinzler, Nature (London)391, 59 (1998).
16. Y. Xue, S. Datta, S. Hong, R. Reifenberger, J I. Henderson, and C P. Kubiak, Phys. Rev. B59, 7852 (1999).
17. A. Yazdani, D M. Eigler, and N. Lang, Science272, 1921 (1996).
18. P L. Pernas, A. Martin-Rodero, and F. Flores, Phys. Rev. B41, R8553 (1990).
19. W. Tian and S. Datta, Phys. Rev. B49, 5097 (1994).
20. L. Chico, M P L. Sancho, and M C. Munoz, Phys. Rev. Lett.81, 1278 (1998).
21. A L V. de Parga, O S. Hernán, R. Miranda, A L. Yeyati, N. Mingo, A M. Martin-Rodero, and F. Flores, Phys. Rev. Lett.80, 357 (1998).
22. S N. Yaliraki, M. Kemp, and M A. Ratner, J. Am. Chem. Soc.121, 3428 (1999).
23. Y. Xue and S. Datta, Phys. Rev. Lett.83, 4844 (1999).
24. E G. Emberly and G. Kirczenow, Phys. Rev. B60, 6028 (1999).
25. M. Brandbyge, N. Kobayashi, and M. Tsukada, Phys. Rev. B60, 17 064 (1999).
26. H. Mehrez, J. Taylor, H. Guo, J. Wang, and C. Roland, Phys. Rev. Lett.84, 2682 (2000);
27. Phys. Rev. Lett.C. Roland, M B. Nardelli, J. Wang, and H. Guo, 84, 2921 (2000).
28. C C. Wan, J.-L. Mozos, G. Taraschi, J. Wang, and H. Guo, Appl. Phys. Lett.71, 419 (1997);
29. C C. Wan, J L. Mozos, J. Wang, and H. Guo, Phys. Rev. B55, 13 393 (1997).
30. J. Wang, H. Guo, J.-L. Mozos, C C. Wan, G. Taraschi, and Q. Zheng, Phys. Rev. Lett.80, 4277 (1998).
31. G. Taraschi, J.-L. Mozos, C C. Wan, H. Guo, and J. Wang, Phys. Rev. B58, 13 138 (1998).
32. J L. Mozos, C C. Wan, G. Taraschi, J. Wang, and H. Guo, Phys. Rev. B56, R4351 (1997);
33. J.-L. Mozos, C C. Wan, G. Taraschi, J. Wang, and H. Guo, J. Phys.: Condens. Matter10, 2663 (1998).
34. J. Taylor, H. Guo, and J. Wang, in Proceedings of the Fifth International Symposium on Quantum Confinement: Nanostructures, 194th Meeting of the Electrochemical Society, edited by M. Cahay, D. J. Lockwood, J. P. Leburton, and S. Bandyopadhyay (The Electrochemical Society, Boston, 1988), p. 640.
35. H J. Choi and J. Ihm, Phys. Rev. B59, 2267 (1999).
36. H J. Choi, J. Ihm, Y G. Yoon, and S G. Louie, Phys. Rev. B60, 14 009 (1999).
37. H J. Choi, J. Ihm, S G. Louie, and M L. Cohen, Phys. Rev. Lett.84, 2917 (2000).
38. N D. Lang, Phys. Rev. B52, 5335 (1995).
39. K. Hirose and M. Tsukada, Phys. Rev. B51, 5278 (1995).
40. N D. Lang, Phys. Rev. B55, 4113 (1997).
41. N D. Lang and Ph. Avouris, Phys. Rev. Lett.81, 3515 (1998).
42. M. Di Ventra, S T. Pantelides, and N D. Lang, Phys. Rev. Lett.84, 979 (2000).
43. N D. Lang and Ph. Avouris, Phys. Rev. Lett.84, 358 (2000).
44. P. Hohenberg and W. Kohn, Phys. Rev.136, 864 (1964).
45. W. Kohn and L J. Sham, Phys. Rev.140, 1133 (1965).
46. R G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
47. A short account on the the I-Vcurves of a (formula presented) molecular device can be found elsewhere, J. Taylor, H. Guo, and J. Wang, Phys. Rev. B63, 121104 (2001).
48. Other details, including different electrode boundary conditions, formulation for multiprobes, and calculation of scattering states, etc., will be presented elsewhere. J. Taylor and Hong Guo (unpublished).
49. For a review, see, for example, M C. Payne, M P. Teter, D C. Allan, T A. Arias, and J D. Joannopoulos, Rev. Mod. Phys.64, 1045 (1992).
50. P. Ordejón, E. Artacho, and José M. Soler, Phys. Rev. B53, R10 441 (1996).
51. A P. Jauho, N S. Wingreen, and Y. Meir, Phys. Rev. B50, 5528 (1994).
52. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, New York, 1995).
53. B G. Wang, J. Wang, and Hong Guo, Phys. Rev. Lett.82, 398 (1999);
54. B G. WangJ. WangHong GuoJ. Appl. Phys.86, 5094 (1999).
55. M. Brandbyge, M R. Sorenson, and K W. Jacobsen, Phys. Rev. B56, 14 956 (1997).
56. J C. Cuevas, A L. Yeyati, and A. Martin-Rodero, Phys. Rev. Lett.80, 1066 (1998).
57. S. Frank, P. Poncharail, Z L. Wang, and W A. de Heer, Science280, 1744 (1998).
58. D R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett.43, 1494 (1982).
59. O F. Sankey and D J. Niklewski, Phys. Rev. B40, 3979 (1989).
60. Gianni Taraschi, M.Sc. thesis, McGill University, 1997.
61. E L. Briggs, D J. Sullivan, and J. Bernholc, Phys. Rev. B54, 14 362 (1996).
62. For a review, see for example, T A. Arias, Rev. Mod. Phys.71, 267 (1999).
63. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J M. Soler, Int. J. Quantum Chem.65, 453 (1997);
64. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J M. Soler, Phys. Status Solidi215, 809 (1999);
65. Phys. Status SolidiP. Ordejón, 217, 335 (2000).
66. J. Wang, Y J. Wang, and H. Guo, J. Appl. Phys.75, 2721 (1994);
67. Y J. Wang, J. Wang, H. Guo, and E. Zaremba, Phys. Rev. B52, 2738 (1995).
68. A. Brandt, Math. Comput.31, 333 (1977).
69. When the open device problem is reduced to that defined over the finite central cell, energy contributions from cells outside the central must be neglected. So long as the basic variable (formula presented) reduces to the equivalent bulk value outside the central cell, the energy contributions per unit cell outside the central will be the same as in the bulk system. Therefore, changes in the total energy can be properly evaluated and the electronic ground state determined by minimizing the energy due to states of the system in the central cell.
70. A R. Williams, P J. Feibelman, and N D. Lang, Phys. Rev. B26, 5433 (1982).
71. B. Larade, J. Taylor, and H. Guo (unpublished).
72. M. Büttiker, J. Phys.: Condens. Matter5, 9361 (1993).
73. T. Christen and M. Büttiker, Europhys. Lett.35, 523 (1996).
74. M. Büttiker and T. Christen, in Quantum Transport in Semiconductor Submicron Structures, edited by B. Kramer (Kluwer Academic, Dordrecht, 1996).
75. Z S. Ma, J. Wang, and H. Guo, Phys. Rev. B57, 9108 (1998);
76. Phys. Rev. BZ S. MaJ. WangH. Guo59, 7575 (1999).
77. B G. Wang, X A. Zhao, J. Wang, and H. Guo, Appl. Phys. Lett.74, 2887 (1999);
78. X A. Zhao, J. Wang, and H. Guo, Phys. Rev. B60, 16 730 (1999).
79. Z. Yao, H. Postma, L. Balents, and C. Deeker, Nature (London)402, 273 (1999);
80. A. Bezryadin, A R M. Verschueren, S J. Tans, and C. Dekker, Phys. Rev. Lett.80, 4036 (1998).
81. In this work, we do not intend to review the vast literature of carbon nanotubes and refer interested readers to the following reviews: M. S. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic, San Diego 1996);
82. R. Saito, G. Dresselhaus, and M S. Dresselhaus, Physical Properties of Carbon Nanotubes, ICP Press (World Scientific, Singapore 1998);
83. J. Bernholc, C. Roland, and B I. Yakobson, Crit. Rev. Solid State Mater. Sci.2, 706 (1997).
84. X. Blase, L X. Benedict, E L. Shirley, and S G. Louie, Phys. Rev. Lett.72, 1878 (1994);
85. Phys. Rev. Lett.Y A. Krotov, D.-H. Lee, and S G. Louie, 78, 4245 (1997);
86. Phys. Rev. Lett.L. Chico, V H. Crespi, L X. Benedict, S G. Louie, and M L. Cohen, 76, 971 (1996);
87. Phys. Rev. Lett.V H. Crespi, M L. Cohen, and A. Rubio, 79, 2093 (1998);
88. Phys. Rev. Lett.H J. Choi, J. Ihm, S G. Louie, and M L. Cohen, 84, 2917 (2000).
89. R. Tamura and M. Tsukada, Phys. Rev. B55, 4991 (1997);
90. Phys. Rev. BR. TamuraM. Tsukada58, 4882 (1998).
91. M P. Anantram and T R. Govindan, Phys. Rev. B58, 4882 (1998).
92. M. Buongiorno Nardelli, Phys. Rev. B60, 7228 (1999).
93. A. Rochefort, Ph. Avouris, F. Lesage, and D R. Salahub, Phys. Rev. B60, 13 824 (1999).
94. J W. Mintmire, B I. Dunlap, and C T. White, Phys. Rev. Lett.68, 631 (1992).
95. N. Hamada, S I. Sawada, and A. Oshiyama, Phys. Rev. Lett.68, 1579 (1992).
96. D S. Fisher and P A. Lee, Phys. Rev. B23, 6851 (1981).
97. M P. López Sancho, J M. López Sancho, and J. Rubio, J. Phys. F: Met. Phys.14, 1205 (1984).
98. C S. Jayanthi, S Y. Wu, and J. Cocks, Phys. Rev. Lett.69, 1955 (1992);
99. C S. Jayanthi, J. Cocks, N S. Luo, Z L. Xie, M. Menon, and G. Yang, Phys. Rev. B57, 3799 (1998).
100. S. Sanvito, C J. Lambert, J H. Jefferson, and A M. Bratkovsky, Phys. Rev. B59, 11 936 (1999).
101. Jeremy Taylor, Ph.D. thesis, McGill University, 2000.