Thermoelectric effect in molecular electronics

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 24, 2003, Pages

  Paulsson, Magnus ^a   Datta, Supriyo ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; ELECTRIC ACTIVITY; ELECTRIC CURRENT; ELECTRIC POTENTIAL; ELECTRONICS; ENERGY; MATHEMATICAL ANALYSIS; THEORY;

EID: 0042529199     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.241403     Document Type: Article

References (29)

1. S. Hong, R. Reifenberger, W. Tian, S. Datta, J. Henderson, and C.P. Kubiak, Superlattices Microstruct. 28, 289 (2000).
2. Z.J. Donhauser et al., Science 292, 2303 (2001).
3. J. Reichert, R. Ochs, D. Beckmann, H.B. Weber, M. Mayor, and H. V. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002).
4. J. Chen and M. A. Reed, Chem. Phys. 281, 127 (2002).
5. P.S. Damle, A.W. Ghosh, and S. Datta, Chem. Phys. 281, 171 (2002).
6. M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84, 979 (2000).
7. A.J. Palacios, J.J. Pérez-Jiménez, E. Louis, E. SanFabián, and J.A. Vergés, Phys. Rev. B 66, 035322 (2002).
8. K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón, Comput. Mater. Sci. 27, 151 (2003).
9. J. Taylor, M. Brandbyge, and K. Stokbro, Phys. Rev. Lett. 89, 138301 (2002).
10. M. Paulsson, F. Zahid, and S. Datta, in Nanoscience, Engineering and Technology Handbook, edited by D. Brenner, S. Lyshevski and G. Iafrate (CRC Press, Boca Raton, FL, 2002), (cond-mat/0208183).
11. A.W. Ghosh, F. Zahid, P.S. Damle, and S. Datta, cond-mat/0202519 (unpublished).
12. J.G. Kushmerick, D.B. Holt, J.C. Yang, J. Naciri, M.H. Moore, and R. Shashidhar, Phys. Rev. Lett. 89, 086802 (2002).
13. R. F. Pierret, Semiconductor Fundamentals (Addison-Wesley, Reading, MA, 1996), Chap. 3.2.2.
14. C. Krzeminski, C. Delerue, G. Allan, D. Vuillaume, and R.M. Metzger, Phys. Rev. B 64, 085405 (2001).
15. J.C. Poler, R.M. Zimmermann, and E.C. Cox, Langmuir 11, 2689 (1995).
16. M. Büttiker, Y. Imry, R. Landauer, and S. Pinhas, Phys. Rev. B 31, 6207 (1985).
17. P.N. Butcher, J. Phys. Chem. 2, 4869 (1990).
18. F. Zahid, M. Paulsson, and S. Datta, Advanced Semiconductors and Organic Nano-Techniques, edited by H. Markoc (Academic Press, New York, 2003); the program (Huckel-IV 2.0) used to calculate the transmission and the preprint are available at www.nanohub.purdue.edu.
19. M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour, Science 278, 252 (1997).
20. E.G. Emberly and G. Kirczenow, Phys. Rev. B 58, 10 911 (1998).
21. S.N. Yaliraki, A.E. Roitberg, C. Gonzalez, V. Mujica, and M.A. Ratner, J. Chem. Phys. 111, 6997 (1999).
22. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College Publishing, Philadelphia, 1976), chap. 2.
23. E.G. Emberly and G. Kirczenow, Phys. Rev. Lett. 87, 269701 (2001).
24. In addition to the current given by the slope of the transmission, the chemical potentials of the contacts shifts slightly. However, this effect is negligible for most metals (Ref. 22).
25. To compare energy levels with experimental quantities, e.g., work functions, the EH levels should be shifted (towards positive energies) by approximately 4.6 eV since electron-electron interactions are neglected.
26. In reality the Fermi-energy of the contacts is fixed but charging effects shift the molecular levels. Here we keep the molecular levels fixed and treat the Fermi energy of the contacts as a parameter.
27. Emberly and Kirczenow have pointed out that the symmetric I − V curves obtained in measurements on PDT are consistent with a geometry where two weakly interacting molecules are attach to the two different contacts (Ref. 23). We have omitted this case in this paper since the thermoelectric voltage calculated in this geometry is qualitatively the same as for one PDT molecule weakly coupled to one contact.
28. The transmission peaks actually correspond to the HOMO and LUMO+1 levels since the LUMO level is localized to the benzene ring and give zero transmission.
29. 1 by a constant, it is easy to show that the transmission scales by the same constant when the energy is far from any resonances (due to the molecular energy levels) in G.