Schottky Barrier Height at Organic/Metal Junctions from First-Principles

Journal of Computational Electronics

Volumn 2, Issue 2-4, 2003, Pages 407-411

  Picozzi, S ^a   Pecchia, A ^b   Gheorghe, M ^b   Di Carlo, A ^b   Lugli, P ^b   Delley, B ^c   Elstner, M ^d  

^a UNIVERSITY OF L'AQUILA   (Italy)

^b UNIVERSITY OF ROME TOR VERGATA   (Italy)

^c PAUL SCHERRER INSTITUTE   (Switzerland)

^d UNIVERSITY OF PADERBORN   (Germany)

Author keywords

metallic contacts; Organic molecules; potential lineup

Indexed keywords

ELECTRONIC PROPERTIES; LOCAL DENSITY APPROXIMATION; METALS; MOLECULES; SCHOTTKY BARRIER DIODES;

3 ,4 ,9 ,10-PERYLENE-TETRACARBOXYLIC-DIANHYDRIDE; EXCHANGE AND CORRELATION; GENERALIZED GRADIENT APPROXIMATIONS; METALLIC CONTACTS; MOLECULE SUBSTRATE INTERACTIONS; ORGANIC MOLECULES; POTENTIAL LINEUP; SCHOTTKY BARRIER HEIGHTS;

SUBSTRATES;

EID: 77955407174     PISSN: 15698025     EISSN: 15728137     Source Type: Journal    
DOI: 10.1023/B:JCEL.0000011461.38897.d0     Document Type: Article

References (19)

1. C.D. Muller et al., Nature, 421, 829 (2003).
2. D. Lamoen, P. Ballone, and M. Parrinello, Phys. Rev., B54, 5097 (1996).
3. A. Palma, A. Pasquarello, and R. Car, Phys. Rev., B65, 155314 (2002).
4. R.Q. Zhang, W.C. Lu, C.S. Lee, L.S. Hung, and S.T. Lee, J. Chem. Phys., 116, 8827 (2002).
5. R.I.R. Blyth, F. Mittendorfer, J. Hafner, S.A. Sardar, R. Duschek, F.P. Netzer, and M.G. Ramsey, J. Chem. Phys., 114, 935 (2001).
6. Y. Xue, S. Datta, and M.A. Ratner, J. Chem. Phys., 115, 4292 (2001).
7. B. Delley, J. Chem. Phys., 113, 7756 (2000) and references therein.
8. A. Hirose, A. Kahn, V. Aristov, P. Soukiassian, V. Bulovic, and S.R. Forrest, Phys. Rev. B54, 1748 (1996).
9. B. Delley, Int. J. Quantum Chem., 69, 423 (1998).
10. J.P. Perdew and Y. Wang, Phys. Rev., B45, 13244 (1992).
11. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
12. D. Porezag, Th. Frauenheim, Th. Khler, G. Seifert, and R. Kaschner, Phys. Rev., B51, 12947 (1995).
13. M. Elstner, D. Prezag, G. Jugnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev., B58, 7260 (1998).
14. F.S. Tautz, M. Eremtchenko, J.A. Schaefer, M. Sokolowski, V. Shklover, K. Gloecker, and E. Umbach, Surf. Sci., 502/503, 176 (2002).
15. Solid State Physics, edited by N.W. Ashcroft and N.D. Mermin (Saunders College, Philadelphia, USA, 1976).
16. P. Giannozzi, R. Car, and G. Scoles, J. Chem. Phys., 118, 1003 (2003).
17. B. Krause, A.C. Durr, K.A. Ritley, F. Schreiber, H. Dosch, and D. Smilgies, Applied Surface Science, 175/176, 332 (2001).
18. S. Massidda, B.I. Min, and A.J. Freeman, Phys. Rev., B59, 144 (1987).
19. I.G. Hill, D. Milliron, J. Schwartz, and A. Kahn, Appl. Surf. Sci., 166, 354 (2000).