Substituent effects and photo-physical properties in polythiophene and its derivatives: A PBC-DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 894, Issue 1-3, 2009, Pages 117-120

  Chou, Yu Ma ^a   Chen, Wen Hao ^b   Liang, Chao Chung ^b  

^a CHINESE CULTURE UNIVERSITY   (Taiwan)

^b TAMKANG UNIVERSITY   (Taiwan)

Author keywords

Energy gap; PBC DFT; Polyhtiophene

Indexed keywords

EID: 57449084665     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.10.005     Document Type: Article

References (39)

1. Skotheim T.A., Elsenbaumer R.L., and Reynholds J.R. Handbook of Conducting Polymers (1998), Marcel Dekker, New York
2. Sariciftci N.S. The Nature of the Photoexcitations in Conjugated Polymers (1997), World Scientific Publishing, Singapore
3. Friend R.H., Gymer R.W., Holmes A.B., Burroughes J.H., Marks R.N., Taliani C., Bradley D.D.C., Dos Santos D.A., Bredas J.L., Logdlund M., and Salaneck W.R. Nature 397 (1999) 121
4. Riedel I., Parisi J., Dyakonov V., Schilinsky P., Waldauf C., and Brabec C. Proc. of SPIE. 5520 (2004) 82
5. Kitamura C., Tanaka S., and Yamashita Y. Chem. Mater 8 (1996) 570
6. Bundgaard E., and Krebs F.C. Polym. Bull 55 (2005) 157
7. Bundgaard E., and Krebs F.C. Macromolecules 39 (2006) 2823
8. Hou J., Yang C., Qiao J., and Li Y. Synth. Methods 150 (2005) 297
9. Grönendaal B.L., Jonas F., Freitag D., Pielartzik H., and Reynolds J.R. Adv. Mater. 12 (2000) 481
10. Andersson M.R., Berggren M., Inganäs O., Gustafsson G., Gustafsson-Carlberg J.C., Selse D., Hjertberg T., and Wennerström O. Macromolecules 28 (1995) 7525
11. Andersson M.R., Thomas O., Mammo W., Svensson M., Theander M., and Inganäs O. J. Mater. Chem. 9 (1999) 1933
12. Pei J., Yu W.L., Huang W., and Heeger A.J. Macromolecules 33 (2000) 2462
13. Saadeh H., Goodson T., and Yu L. Macromolecules 30 (1997) 4608
14. Lee J.Y., Mhin B.J., and Kim K.S. J. Phys. Chem. A 107 (2003) 3577
15. Lee E.C., Hong B.H., Lee J.Y., Kim J.C., Kim D., Kim Y., Tarakeshwar P., and Kim K.S. J. Am. Chem. Soc. 127 (2005) 4530
16. Lee E.C., Kim D., Jurecka P., Tarakeshwar P., Hobza P., and Kim K.S. J. Phys. Chem. A 111 (2007) 3446
17. Berggren M., Inganäs O., Rasmusson J., Gustafsson G., Andersson M.R., Wennerstroo{combining double acute accent}m O., and Hjertberg T. Nature 372 (1994) 444
18. Chen X.L., Bao Z., Schön J.H., Lovinger A.J., Lin Y.Y., Crone B., Dodabalapur A., and Batlogg B. Appl. Phys. Lett. 78 (2001) 228
19. Roman L.S., Inganäs O., Granlund T., Nyberg T., Svensson M., Andersson M.R., and Hummelen J.C. AdV. Mater. 12 (2000) 189
20. Bundgaard E., and Krebs F.C. Solar Energy Mater. Solar Cells 91 (2007) 954
21. Granlund T., Theander M., Berggren M., Andersson M.R., Ruseckas A., Sundström V., Björk G., Granström M., and Inganäs O. Chem. Phys. Lett. 288 (1998) 879
22. Hutchison G.R., Ratner M.A., and Marks T.J.J. Phys. Chem. A 106 (2002) 10596
23. Radhakrishnan S., Parthasarathi R., Subramanian V., and Somanathan N. Comput. Mater. Sci. 37 (2006) 318
24. Casanovas J., Zanuy D., and Aleman C. Polymer 46 (2005) 9452
25. Brocks G. Phys. Chem. 100 (1996) 17327
26. Kwon O., and McKee M.L. J. Phys. Chem. A 104 (2000) 7106
27. Gierschner J., Cornil J., and Egelhaaf H.J. Adv. Mater. 19 (2007) 173
28. Wang H.W., Wang B.C., Chen W.H., and Hayashi M. J. Phys. Chem. A 112 (2008) 1783
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S.Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,; G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe,P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
30. Cao H., Ma J., Zhang G., and Jiang Y. Macromolecules 38 (2005) 1123
31. Kudin K.N., and Scuseria G.E. Phys. Rev. B 61 (2000) 16440
32. In: Pisani C. (Ed). Lecture Notes in Chemistry (1996), Springer-Verlag, Heidelberg vol. 67
33. Feibelman P.J. Phys. Rev. B 35 (1987) 2626
34. Jaffe J.E., and Hess A.C. J. Chem. Phys. 105 (1996) 10983
35. Hirata S., and Iwata S. J. Chem. Phys. 107 (1997) 10075
36. Sun J.Q., and Bartlett R.J. J. Chem. Phys. 109 (1998) 4209
37. Fichou D., Bachet B., Demanze F., Billy I., Horowitz G., and Garnier F. Adv. Mater. 8 (1996) 500
38. Li Y., Vamvounis G., and Holdcroft S. Macromolecules 35 (2002) 6900
39. Rughooputh S., Rughooputh D.D.V., Heeger A.J., and Wudl F. Macromolecules 20 (1987) 212