Switch of conducting orbital by bias-induced electronic contact asymmetry in a bipyrimidinyl-biphenyl diblock molecule: Mechanism to achieve a pn directional molecular diode

Journal of Physical Chemistry C

Volumn 115, Issue 40, 2011, Pages 19931-19938

  Nakamura, Hisao ^a   Asai, Yoshihiro ^a   Hihath, Joshua ^b,c   Bruot, Christopher ^b,c   Tao, Nongjian ^b,c  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b ARIZONA STATE UNIVERSITY   (United States)

^c Arizona State University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BREIT-WIGNER FORMULA; COMPLEX ENERGY; DIBLOCKS; ELECTRONIC SWITCHING; FIRST-PRINCIPLES; INTRINSIC ELECTRONICS; LOW VOLTAGES; MOLECULAR DIODES; MOLECULAR FRAGMENTS; MOLECULAR JUNCTION; MOLECULAR SYSTEMS; NON EQUILIBRIUM; PROJECTION OPERATOR TECHNIQUE; QUANTITATIVE RESULT; VOLTAGE DEPENDENCE; VOLTAGE SWEEP;

ALIGNMENT; BIAS VOLTAGE; CALCULATIONS; ELECTRIC SWITCHES; MOLECULAR ORBITALS;

ELECTRIC RECTIFIERS;

EID: 80053903084     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp205723g     Document Type: Article

References (33)

1. Aviram, A.; Ratner, M. A. Chem. Phys. Lett. 1974, 29, 277
2. Brandbyge, M.; Mozos, J. L.; Ordejon, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401
3. Stokbro, K.; Taylor, J.; Brandbyge, M. J. Am. Chem. Soc. 2003, 125, 3674
4. Ellenbogen, J. C.; Love, J. C. Proc. IEEE 2000, 88, 386
5. Stadler, R.; Geskin, V.; Cornil, J. J. Phys.: Condens. Matter 2008, 20, 374105
6. Stadler, R.; Geskin, V.; Cornil, J. Adv. Funct. Mater. 2008, 18, 1119
7. Ford, M. J.; Hoft, R. C.; McDonagh, A. M.; Cortie, M. B. J. Phys.: Condens. Matter 2008, 20, 374106
8. He, H. Y.; Pandey, R.; Mallick, G.; Karna, S. P. J. Phys. Chem. C 2009, 113, 1575
9. Krzeminski, C.; Delerue, C.; Allan, G.; Vuillaume, D.; Metzger, R. M. Phys. Rev. B 2001, 6408
10. Metzger, R. M.; Chen, B.; Hopfner, U.; Lakshmikantham, M. V.; Vuillaume, D.; Kawai, T.; Wu, X. L.; Tachibana, H.; Hughes, T. V.; Sakurai, H.; Baldwin, J. W.; Hosch, C.; Cava, M. P.; Brehmer, L.; Ashwell, G. J. J. Am. Chem. Soc. 1997, 119, 10455
11. Pan, J. B.; Zhang, Z. H.; Deng, X. Q.; Qiu, M.; Guo, C. Appl. Phys. Lett. 2011, 98
12. Ng, M. K.; Lee, D. C.; Yu, L. P. J. Am. Chem. Soc. 2002, 124, 11862
13. Ng, M. K.; Yu, L. P. Angew. Chem., Int. Ed. 2002, 41, 3598
14. Diez-Perez, I.; Hihath, J.; Lee, Y.; Yu, L. P.; Adamska, L.; Kozhushner, M. A.; Oleynik, I. I.; Tao, N. J. Nat. Chem. 2009, 1, 635
15. Nakamura, H.; Yamashita, K. J. Chem. Phys. 2006, 125, 194106
16. Nakamura, H.; Yamashita, K.; Rocha, A. R.; Sanvito, S. Phys. Rev. B 2008, 78, 235420
17. Sanvito, S.; Rocha, A. R. J. Comput. Theory Nanosci. 2006, 3, 624
18. Stokbro, K.; Taylor, J.; Brandbyge, M.; Ordejon, P. Mol. Electron. Iii 2003, 1006, 212
19. Feshbach, H. Theoretical Nuclaer Physics: Nuclear Reactions; Wiley-Interscience: New York, 1991.
20. Xu, B. Q.; Tao, N. J. J. Science 2003, 301, 1221
21. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745
22. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
23. Nakamura, H. J. Phys. Chem. C 2010, 114, 12280
24. Damle, P. S.; Ghosh, A. W.; Datta, S. Phys. Rev. B 2001, 6420, 201403
25. Zahid, F.; Ghosh, A. W.; Paulsson, M.; Polizzi, E.; Datta, S. Phys. Rev. B 2004, 70, 245317/1
26. Pan, J. B.; Zhang, Z. H.; Deng, X. Q.; Qiu, M.; Guo, C. Appl. Phys. Lett. 2011, 98, 013503
27. Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J. L.; Ordejon, P. Comput. Mater. Sci. 2003, 27, 151
28. Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, 1995.
29. Oleynik, I. I.; Kozhushner, M. A.; Posvyanskii, V. S.; Yu, L. Phys. Rev. Lett. 2006, 96
30. Sze, S., M; Ng, K. K. Physics of Semiconductor Devices; Wiley: New York, 2007.
31. Asai, Y.; Nakamura, H.; Hihath, J.; Bruot, C.; Tao, N. Phys. Rev. B, in press.
32. Todorov, T. N.; Dundas, D.; McEniry, E. J. Phys. Rev. B 2010, 81, 075416
33. Di Ventra, M.; Pantelides, S. T.; Lang, N. D. Phys. Rev. Lett. 2002, 88, 046801