Electronic structure of the organic semiconductor copper phthalocyanine: Experiment and theory

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

  Aristov, V Yu ^a,b   Molodtsova, O V ^b   Maslyuk, V V ^c   Vyalikh, D V ^d   Zhilin, V M ^a   Ossipyan, Yu A ^a   Bredow, T ^e   Mertig, I ^c   Knupfer, M ^b  

^a INSTITUTE OF SOLID STATE PHYSICS   (Russian Federation)

^b IFW DRESDEN   (Germany)

^c MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^d DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^e UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPOUNDS; ELECTRONIC STRUCTURE; PHOTOEMISSION; RESONANCE; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY;

DENSITY OF STATES; FIRST-PRINCIPLES CALCULATIONS; PHTHALOCYANINE; SITE SPECIFIC INFORMATION;

SEMICONDUCTING ORGANIC COMPOUNDS;

COPPER; INDOLE DERIVATIVE; ORGANOMETALLIC COMPOUND; PHTHALOCYANINE; PHTHALOCYANINE COPPER; SILICON; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; ELECTRONICS; EQUIPMENT DESIGN; INSTRUMENTATION; LIGHT; METHODOLOGY; ORGANIC CHEMISTRY; PHOTON; SEMICONDUCTOR; SPECTROPHOTOMETRY;

ALGORITHMS; CHEMISTRY, ORGANIC; COPPER; ELECTRONICS; EQUIPMENT DESIGN; INDOLES; LIGHT; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHOTONS; SEMICONDUCTORS; SILICON; SOFTWARE; SPECTROPHOTOMETRY;

EID: 38349104548     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2822170     Document Type: Article

References (43)

1. R. H. Friend, R. W. Gymer, A. B. Holmes, J. H. Burroughes, R. N. Marks, C. Taliani, D. D. C. Bradley, D. A. Dos Santos, J. L. Bredas, M. Lögdlund, and W. R. Salaneck, Nature (London) NATUAS 0028-0836 10.1038/16393 397, 121 (1999).
2. W. Clemens, W. Fix, J. Ficker, A. Knobloch, and A. Ullmann, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.2004.0263 19, 1963 (2004).
3. G. Horowitz, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.2004.0266 19, 1946 (2004).
4. H. Hoppe and N. S. Sariciftci, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.2004.0252 19, 1924 (2004).
5. S. R. Forrest, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr941014o 97, 1793 (1997), and references therein.
6. F. Evangelista, V. Carravetta, B. Jansik, M. Alagia, S. Stranges, and A. Ruocco, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2712435 126, 124709 (2007).
7. L. Lozzi, V. Granato, S. Picozzi, M. Simeoni, S. LaRosa, B. Delly, and S. Santucci, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.2194923 24, 1668 (2006).
8. S. I. Fedoseenko, D. V. Vyalikh, I. E. Iossifov, R. Follath, S. A. Gorovikov, R. Püttner, J.-S. Schmidt, S. L. Molodtsov, V. K. Adamchuk, W. Gudat, and G. Kaindl, Nucl. Instrum. Methods Phys. Res. A NIMAER 0168-9002 10.1016/S0168-9002(03)00624-7 505, 718 (2003).
9. T. K. Sham, B. X. Yang, J. Kirz, and J. S. Tse, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.40.652 40, 652 (1989).
10. V. Yu. Aristov, O. V. Molodtsova, V. M. Zhilin, D. V. Vyalikh, and M. Knupfer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.165318 72, 165318 (2005).
11. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL2003 User's Manual, University of Turin, Turin, 2003.
12. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
13. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438955 72, 650 (1980).
14. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467146 100, 5829 (1994); See ftp://ftp.chemie.uni-karlsruhe. de/pub/ for details.
15. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677527 56, 2257 (1972).
16. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463096 97, 2571 (1992); Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06.
17. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. CJCHAG 0008-4042 10.1139/v92-085 70, 612 (1992).
18. B. Civalleri, Ph. D'Arco, R. Orlando, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)01081-8 348, 131 (2001).
19. X-ray photoelectron spectroscopy (XPS) Database, Version 3.4 (http://srdata.nist.gov/xps/).
20. H. Peisert, M. Knupfer, T. Schwieger, J. M. Auerhammer, M. S. Golden, and J. Fink, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1459620 91, 4872 (2002).
21. O. V. Molodtsova, V. M. Zhilin, D. V. Vyalikh, V. Yu. Aristov, and M. Knupfer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2121936 98, 093702 (2005).
22. L. Lozzi, S. Santucci, S. La Rosa, B. Delley, and S. Picozzi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1766295 121, 1883 (2004).
23. K. T. Park, A. Miller, K. Klier, R. L. Opila, and J. E. Rowe, Surf. Sci. Lett. SUSCAS 0167-2584 10.1016/S0039-6028(03)00274-7 529, L285 (2003); T. S. Ellis, K. T. Park, S. L. Hulbert, M. D. Ulrich, and J. E. Rowe, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1637137 95, 982 (2004).
24. H. Peisert, T. Schwieger, J. M. Auerhammer, M. Knupfer, M. S. Golden, J. Fink, P. R. Bressler, and M. Mast, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1375017 90, 466 (2001).
25. J. Berkowitz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437867 70, 2819 (1979).
26. M. Ashida, M. Uyeda, and E. Suito, J. Cryst. Growth JCRGAE 0022-0248 10.1016/0022-0248(71)90021-2 8, 45 (1971).
27. A. Hoshino, Y. Takenaka, and H. Miyaji, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 B59, 393 (2003).
28. P. Erk, H. Hengelsberg, M. F. Haddowb, and R. van Gelder, CrystEngComm 6, 474 (2004).
29. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hylgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.126402 91, 126402 (2003).
30. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004).
31. P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.176401 99, 176401 (2007).
32. T. Schwieger, H. Peisert, M. S. Golden, M. Knupfer, and J. Fink, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.155207 66, 155207 (2002).
33. I. G. Hill, A. Kahn, Z. G. Soos, and R. A. Pascal Jr., Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00882-4 327, 181 (2000).
34. M.-S. Liao and S. Scheinera, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1367374 114, 9780 (2001).
35. B. Biaek, In G. Kim, and J. Il Lee, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(03)00521-2 436, 107 (2003).
36. S. P. Kowalczyk, S. Stafström, J. L. Bŕdas, W. R. Salaneck, and J. L. Jordan-Sweet, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.1645 41, 1645 (1990).
37. N. Ueno, Y. Kobayashi, T. Sekiguchi, H. Ikeura, K. Sugita, K. Honma, K. Tanaka, E. Ortí, and R. Viruela, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.351983 72, 5423 (1992).
38. J. Kikuma, B. P. Tonner, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(96)03048-4 82, 41 (1996).
39. R. Friedlein, S. L. Sorensen, A. Baev, F. Gel'mukhanov, J. Birgerson, A. Crispin, M. P. de Jong, W. Osikowicz, C. Murphy, H. Ågren, and W. R. Salaneck, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.125204 69, 125204 (2004).
40. W. Osikowicz, R. Friedlein, M. P. de Jong, S. L. Sorensen, L. Groenendaal, and W. R. Salaneck, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/7/1/104 7, 104 (2005).
41. S. Hüfner, Photoemission Spectroscopy (Springer, Verlag, 1995).
42. T. Okajima, H. Fujimoto, M. Sumitomo, T. Araki, E. Ito, H. Ishiil, Y. Ouchi, and K. Seki, Surf. Rev. Lett. SRLEFH 0218-625X 10.1142/S0218625X0200252X 9, 441 (2002).
43. G. Cabailh, J. W. Wells, I. T. McGovern, A. R. Vearey-Roberts, A. Bushell, and D. A. Evans, Appl. Surf. Sci. ASUSEE 0169-4332 10.1016/j.apsusc. 2004.05.069 234, 144 (2004).