Journal of Applied Science and Engineering

Published by Tamkang University Press

1.30

Impact Factor

2.10

CiteScore

Jiunn-Hung Pan1 , Yu-Ma Chou2 , Houn-Lin Chiu3 and Bo-Cheng Wang This email address is being protected from spambots. You need JavaScript enabled to view it.1

1Department of Chemistry, Tamkang University Tamsui, Taiwan 251, R.O.C.
2Department of Physics, Chinese Culture University Taipei, Taiwan 110, R.O.C.
3Department of Chemistry, National Kaohsing Normal University Kaohsing, Taiwan 802, R.O.C.


 

Received: January 13, 2005
Accepted: March 14, 2005
Publication Date: June 1, 2005

Download Citation: ||https://doi.org/10.6180/jase.2005.8.2.10  


ABSTRACT


Recently, the Pyrazolo[3,4-b]quinoline (PAQ) derivatives were used as a dopant in the multiplayer OLED fabrication. The semiempirical AM1, ZINDO and ab initio DFT B3LYP calculation methods were used to calculate the maximum excitation wavelength (λmaxads ) and fluorescence wavelengths (λemi) of a series of PAQ derivatives based on their optimized structures. The substitution effects of PAQ derivatives with electron-withdrawing and electron-donating substituents were investigated according to their photo-physical properties and electroluminescent behavior. The calculated DT/DFT/B3LYP/6-31G* had the better linear relationship of them. Presumably, the procedures of theoretical calculation would be employed to predict the electroluminescence characteristics of the other material, and could give a possible way to design novel material for OLED.


Keywords: PAQ, DFT, OLED, Excitation


REFERENCES


  1. [1] De Silva, A. P., Gunaratne, H. Q. N., Gunnlaugsson, T., Huxley, A. J. M., McCoy, C. P., Rademacher, J. T. and Rice, T. E., Chem. Rev., Vol. 97, p. 1515 (1997).
  2. [2] Kerr, C. E., Mitchell, C. D., Headrick, J., Eaton, B. E. and Netzel, T. L., J. Phys. Chem. B, Vol. 104, p. 1637 (2000).
  3. [3] Stalmach, U., Detert, H., Meier, H., Gebhardt, V., Haarer, D., Bacher, A. and Schmidt, H.-W., Opt. Mater., Vol. 9, p. 77 (1998).
  4. [4] Müllen, K., Wegner, G., Electronic Materials: The Oligomer Approach, Wiley-VCH, New York, NY, U.S.A. (1998).
  5. [5] Leuze, M., Hohloch, M. and Hanack, M., Chem. Mater., Vol. 14, p. 3339 (2002).
  6. [6] Young, R. H., Tang, C. W. and Marchetti, A. P., Appl. Phys. Lett., Vol. 80, p. 874 (2002).
  7. [7] Kanbara, H., Asobe, M., Kubidera, K. and Kaino, T., Appl. Phys. Lett., Vol. 61, p. 2292 (1992).
  8. [8] Tang, C. W. and VanSlyke, S. A., Appl. Phys. Lett., Vol. 51, p. 913 (1987).
  9. [9] Burrounghs, J. H., Bradley, D. D. C., Brown, A. R., Marks, R. N., Mackey, K., Friend, R. H., Burns, P. L. and Holmes, A. B., Nature, Vol. 347, p. 359 (1990).
  10. [10] Borsenberger, P. M. and Schein, L. B., J. Phys. Chem., Vol. 98, p. 233 (1994).
  11. [11] Young, R. H. and Fitzgerald, J. J., J. Phys. Chem., Vol. 99, p. 4230 (1995).
  12. [12] Lu, Z., Jiang, Q., Zhu, W., Xie, M., Hou, Y., Chen, X. and Wang, Z., Synth. Met., Vol. 111112, p. 465 (2000).
  13. [13] Gao, Z. Q., Lee, C. S., Bello, I., Lee, S. T., Wu, S. K., Yan, Z. L. and Zhang, X. H., Synth. Met., Vol. 105, p. 141 (1999).
  14. [14] Lu, Z., Jiang, Q., Zhu, W., Xie, M., Hou, Y., Chen, X., Wang, Z., Zou, D. and Tsutsui, T., Synth. Met., Vol. 111112, p. 425 (2000).
  15. [15] Gao, X. C., Gao, H., Zhang, L. Q., Zhang, B. W., Gao, Y. and Huang, C. H., J. Mater. Chem., Vol. 9, p. 1077 (1999).
  16. [16] He, Z., Milburn, G. H. W., Danel, A., Puchala, A., Tomasik, P. and Rasala, D., J. Mater. Chem., Vol. 7, p. 2323 (1997).
  17. [17] Danel, A., Tomasik, P., He, Z. and Milburn, G. H. W., J. Mater. Chem., Vol. 9, p. 339 (1997).
  18. [18] Balasubramanian, E., Tao, Y. T., Danel, A. and Tomasik, P., Chem. Mater., Vol. 12, p. 2000 (2000).
  19. [19] Tao, Y. T., Balasubramanian, E., Danel, A. and Tomasik, P., Appl. Phys. Lett., Vol. 77, p. 933 (2000).
  20. [20] Tao, Y. T., Balasubramanian, E., Danel, A., Jarosz, B. and Tomasik, P., Appl. Phys. Lett., Vol. 77, p. 1575 (2000).
  21. [21] He, Z., Milburn, G. H. W., Baldwin, K. J., Smith, D. A., Danel, A. and Tomasik, P., J. Lumin., Vol. 86, p. 1 (2000).
  22. [22] Tao, Y. T., Balasubramanian, E., Danel, A., Jarosz, B. and Tomasik, P.,Chem. Mater., Vol. 13, p. 1207 (2001).
  23. [23] Niziol, J., Danel, A., Boiteux, G., Davenas, J., Jarosz, B., Wisla, A. and Seytre, G., Synth. Met., Vol. 127, p. 175 (2002).
  24. [24] Chang, R., Hsu, J. H., Fann, W. S., Liang, K. K., Chang, C. H., Hayahshi, M., Yu, J., Lin, S. H., Chang, E. C., Chuang, K. R. and Chen, S. A., Chem. Phys. Lett., Vol. 317, p. 142 (2000).
  25. [25] Yu, J., Fann, W. S. and Lin, S. H., Theor. Chem. Acc., Vol. 103, p. 374 (2000).
  26. [26] Fabian, W. M. F., Niederreiter, K. S., Uray, G. and Stadlbauer, W., J. Mol. Struct., Vol. 477, p. 209 (1999).
  27. [27] Fabian, W. M. F. and Kauffman, J. M., J. Lumin., Vol. 85, p. 137 (1999).
  28. [28] Wang, B.-C., Chang, J.-C., Pan, J.-H., Xue, C. and Luo, F.-T., J. Mol. Struct., Vol. 636, p. 81 (2003).
  29. [29] Wang, B.-C., Chang, J.-C., Tso, H.-C., Hsu, H.-F. and Cheng, C.-Y., J. Mol. Struct., Vol. 629, p. 11 (2003).
  30. [30] Kocie, E., Sanetra, J., Gondek, E., Danel, A., Wisla, A. and Kityk, A. V., Optics Communication, Vol. 227, p. 115 (2003).
  31. [31] Stewart, J. J. P., Fujutsu Limited, Tokyo, Japan, 2000.
  32. [32] Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C. and Pople, J. A., Gaussian 03, Revision B.01, Gaussian Inc., Pittsburgh, PA (2003).