Local field effects in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 8, 2004, Pages

  Xue, Yongqiang ^a,b   Ratner, Mark A ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b STATE UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DITHIOL DERIVATIVE; GOLD; TERPHENYL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; DENSITY; DEVICE; ELECTRIC CONDUCTIVITY; ELECTRIC CURRENT; ELECTRIC FIELD; ELECTRIC POTENTIAL; ELECTROCHEMISTRY; ELECTRODE; ELECTRON; ELECTRONICS; MOLECULE;

EID: 19544384554     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.081404     Document Type: Article

References (35)

1. M. A. Reed, Proc. IEEE 97, 652 (1999); C. Joachim, et al., Nature (London) 408, 541 (2000); A. Nitzan and M. A. Ratner, Science 300, 1384 (2003).
2. M. A. Reed, Proc. IEEE 97, 652 (1999); C. Joachim, et al., Nature (London) 408, 541 (2000); A. Nitzan and M. A. Ratner, Science 300, 1384 (2003).
3. M. A. Reed, Proc. IEEE 97, 652 (1999); C. Joachim, et al., Nature (London) 408, 541 (2000); A. Nitzan and M. A. Ratner, Science 300, 1384 (2003).
4. M. Büttiker, J. Phys.: Condens. Matter 5, 9361 (1993).
5. Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115406 (2003); 68, 115407 (2003); 69, 085403 (2004).
6. Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115406 (2003); 68, 115407 (2003); 69, 085403 (2004).
7. Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115406 (2003); 68, 115407 (2003); 69, 085403 (2004).
8. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
9. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
10. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
11. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
12. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
13. See also, e.g., M. Di Ventra, et al., Phys. Rev. Lett. 84, 979 (2000); N. D. Lang, Phys. Rev. B 64, 235121 (2001); J. Taylor et al., ibid. 63, 245407 (2001); P. S. Damle et al., ibid. 64, 201403 (2001); M. Brandbyge et al., ibid. 65, 165401 (2002); J. Heurich et al., Phys. Rev. Lett. 88, 256803 (2002).
14. R. Landauer, IBM J. Res. Dev. 32, 306 (1988); M. Büttiker, ibid. 32, 317 (1988).
15. R. Landauer, IBM J. Res. Dev. 32, 306 (1988); M. Büttiker, ibid. 32, 317 (1988).
16. M. A. Topinka et al., Phys. Today 56, 47 (2003).
17. M. Büttiker, Phys. Rev. B 40, 3409 (1989); C. S. Chu and R. S. Sorbello, ibid. 42, 4928 (1990); M. J. McLennan, et al., ibid. 43, 13 846 (1991).
18. M. Büttiker, Phys. Rev. B 40, 3409 (1989); C. S. Chu and R. S. Sorbello, ibid. 42, 4928 (1990); M. J. McLennan, et al., ibid. 43, 13 846 (1991).
19. M. Büttiker, Phys. Rev. B 40, 3409 (1989); C. S. Chu and R. S. Sorbello, ibid. 42, 4928 (1990); M. J. McLennan, et al., ibid. 43, 13 846 (1991).
20. P. Muralt and D. W. Pohl, Appl. Phys. Lett. 48, 514 (1986); J. R. Kirtley, et al., Phys. Rev. Lett. 60, 1546 (1988).
21. P. Muralt and D. W. Pohl, Appl. Phys. Lett. 48, 514 (1986); J. R. Kirtley, et al., Phys. Rev. Lett. 60, 1546 (1988).
22. G. V. Nazin et al., Science 302, 77 (2003); W. Ho, J. Chem. Phys. 117, 11033 (2002).
23. G. V. Nazin et al., Science 302, 77 (2003); W. Ho, J. Chem. Phys. 117, 11033 (2002).
24. Ph. Avouris et al., IBM J. Res. Dev. 39, 603 (1995).
25. S. Datta, Electron Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
26. Y. Xue et al., Chem. Phys. 281, 151 (2002); Y. Xue and M. A. Ratner (unpublished).
27. Y. Xue et al., Chem. Phys. 281, 151 (2002); Y. Xue and M. A. Ratner (unpublished).
28. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
29. A. D. Becke, Phys. Rev. A 38, 3098 (1988); M. Ernzerhof et al., in Density Functional Theory I, edited by R. F. Nalewajski (Springer, Berlin, 1996).
30. A. D. Becke, Phys. Rev. A 38, 3098 (1988); M. Ernzerhof et al., in Density Functional Theory I, edited by R. F. Nalewajski (Springer, Berlin, 1996).
31. T. Gramespacher and M. Büttiker, Phys. Rev. B 56, 13 026 (1997).
32. GAUSSIAN 98, Revision A.7, M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998.
33. To summarize, we assume here that the geometry of the molecules in the junction are the same as the isolated molecule, which are obtained by optimization at the UBPW91/6-31G* level. The adsorption geometry is such that the end sulfur atom sits in front of the center of the triangular gold-pad on the 〈111〉 surface (parallel to the XZ plane) with a end atom-surface distance of 1.9 Å. For the atoms in the molecule, we use the pseudopotential and the corresponding polarized split valence basis sets of W. J. Stevens, et al., J. Chem. Phys. 81, 6026 (1984); For surface gold atoms, we use the pseudopotential and the valence basis sets (with the most diffuse component removed) of P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
34. To summarize, we assume here that the geometry of the molecules in the junction are the same as the isolated molecule, which are obtained by optimization at the UBPW91/6-31G* level. The adsorption geometry is such that the end sulfur atom sits in front of the center of the triangular gold-pad on the 〈111〉 surface (parallel to the XZ plane) with a end atom-surface distance of 1.9 Å. For the atoms in the molecule, we use the pseudopotential and the corresponding polarized split valence basis sets of W. J. Stevens, et al., J. Chem. Phys. 81, 6026 (1984); For surface gold atoms, we use the pseudopotential and the valence basis sets (with the most diffuse component removed) of P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
35. Scanning probe measuement of local voltage drop across a metal-carbon nanotube-metal junction has been reported recently by Y. Yaish et al., Phys. Rev. Lett. 92, 046401 (2004). However, due to the large spatial resolution (tens of nanometers) there, the measured electrochemical potential drop is the result of spatially-averaging over many oscillation periods of the local electrochemical potential, which essentially follows the local electrostatic potential drop.