Theoretical investigation on the electronic and optical properties of poly(fluorenevinylene) derivatives as light-emitting materials

International Journal of Photoenergy

Volumn 2011, Issue , 2011, Pages

  Kungwan, Nawee ^a   Yakhanthip, Thanisorn ^a   Jitonnom, Jitrayut ^b   Anuragudom, Piched ^c   Jungsuttiwong, Siriporn ^d   Hannongbua, Supa ^e  

^a CHIANG MAI UNIVERSITY   (Thailand)

^b UNIVERSITY OF PHAYAO   (Thailand)

^c KASETSART UNIVERSITY   (Thailand)

^d UBON RATCHATHANI UNIVERSITY   (Thailand)

^e KASETSART UNIVERSITY   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; EXCITATION ENERGY; EXCITED STATES; GROUND STATE; LIGHT EMISSION; OPTICAL PROPERTIES;

CONFIGURATION INTERACTION SINGLES; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC AND OPTICAL PROPERTIES; EXCITED STATES PROPERTIES; GROUND STATE PROPERTIES; HOMO-LUMO GAPS; IONIZATION ELECTRONS; LIGHT EMITTING MATERIALS; THEORETICAL INVESTIGATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

IONIZATION POTENTIAL;

EID: 80053534903     PISSN: 1110662X     EISSN: 1687529X     Source Type: Journal    
DOI: 10.1155/2011/570103     Document Type: Article

References (38)

1. Xiong Y., Xu W., Li C., Liang B., Zhao L., Peng J., Cao Y., Wang J., Utilizing white OLED for full color reproduction in flat panel display Organic Electronics 2008 9 4 533 538
2. Bao Z., Lovinger A. J., Brown J., New air-stable n-channel organs thin film transistors Journal of the American Chemical Society 1998 120 1 207 208 (Pubitemid 28046448)
3. Brabec C. J., Sariciftci N. S., Hummelen J. C., Plastic solar cells Advanced Funtional Materials 2001 11 1 15 26 (Pubitemid 33046405)
4. Burroughes J. H., Bradley D. D. C., Brown A. R., Marks R. N., Mackay K., Friend R. H., Burns P. L., Holmes A. B., Light-emitting diodes based on conjugated polymers Nature 1990 347 6293 539 541 (Pubitemid 120015057)
5. Ohmori Y., Uchida M., Muro K., Yoshino K., Blue electroluminescent diodes utilizing poly(alkylfluorene) Japanese Journal of Applied Physics 1991 30 L1941 L1943
6. Redecker M., Bradley D. D. C., Inbasekaran M., Woo E. P., Nondispersive hole transport in an electroluminescent polyfluorene Applied Physics Letters 1998 73 11 1565 1567 (Pubitemid 128671915)
7. Neher D., Polyfluorene homopolymers: conjugated liquid-crystalline polymers for bright blue emission and polarized electroluminescence Macromolecular Rapid Communications 2001 22 17 1365 1385
8. Scherf U., List E. J. W., Semiconducting polyfluorenestowards reliable structure-property relationships Advanced Materials 2002 14 7 477 487 (Pubitemid 34452701)
9. Yang L., Feng J. K., Liao Y., Ren A. M., A theoretical investigation on the electronic and optical properties of -conjugated copolymers with an efficient electron-accepting unit bithieno[3,2-b: 2′ 3′ -e]pyridine Polymer 2005 46 23 9955 9964 (Pubitemid 41455226)
10. Meeto W., Suramitr S., Lukes V., Wolschann P., Hannongbua S., Effects of the CN and NH2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations Journal of Molecular Structure 2010 939 13 75 81
11. Jin S. H., Park H. J., Kim J. Y., Lee K., Lee S. P., Moon D. K., Lee H. J., Gal Y. S., Poly(fluorenevinylene) derivative by Gilch polymerization for light-emitting diode applications Macromolecules 2002 35 20 7532 7534
12. Yang Z. D., Feng J. K., Ren A. M., Spiro-linked oligofluorenes and derivatives: molecular design and theoretical study of one- and two-photon absorption properties Chemical Physics Letters 2008 461 13 9 15
13. Zeng G., Chua S. J., Huang W., Influence of donor and acceptor substituents on the electronic characteristics of poly(fluorene-phenylene) Thin Solid Films 2002 417 1-2 194 197 (Pubitemid 35167654)
14. Meeto W., Suramitr S., Vannarat S., Hannongbua S., Structural and electronic properties of poly(fluorene-vinylene) copolymer and its derivatives: time-dependent density functional theory investigation Chemical Physics 2008 349 13 1 8
15. Donat-Bouillud A., Levesque I., Tao Y., D'Iorio M., Beaupre S., Blondin P., Ranger M., Bouchard J., Leclerc M., Light-emitting diodes from fluorene-based -conjugated polymers Chemistry of Materials 2000 12 7 1931 1936
16. Zhou X., Ren A. M., Feng J. K., Theoretical investigation on the ground- and excited-state properties of novel octupolar oligothiophene-functionalized truxenes and dipolar analogs Polymer 2004 45 22 7747 7757 (Pubitemid 39303781)
17. Yang L., Feng J. K., Liao Y., Ren A. M., Theoretical studies on the electronic and optical properties of two blue-emitting fluorene-pyridine-based copolymers Optical Materials 2007 29 6 642 650 (Pubitemid 46038930)
18. Kohn W., Sham L. J., Self-consistent equations including exchange and correlation effects Physical Review 1965 140 4 A1133 A1138
19. Petersilka M., Gossmann U. J., Gross E. K. U., Excitation energies from time-dependent density-functional theory Physical Review Letters 1996 76 8 1212 1215 (Pubitemid 126587530)
20. Foresman J. B., Head-Gordon M., Pople J. A., Frisch M. J., Toward a systematic molecular orbital theory for excited states The Journal of Physical Chemistry 1992 96 1 135 149
21. Lee C., Yang W., Parr R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B 1988 37 2 785 789
22. Becke A. D., Density-functional thermochemistry. III. The role of exact exchange The Journal of Chemical Physics 1993 98 7 5648 5652
23. Sriwichitkamol K., Suramitr S., Poolmee P., Hannongbua S., Structures, absorption spectra, and electronic properties of polyfluorene and its derivatives: a theoretical study Journal of Theoretical and Computational Chemistry 2006 5 3 595 608 (Pubitemid 44494822)
24. Poolmee P., Hannongbua S., Theoretical investigation on energy gap of fluorene-thiophene copolymer Journal of Theoretical and Computational Chemistry 2004 3 4 481 489 (Pubitemid 40110458)
25. Tirapattur S., Bellette M., Leclerc M., Durocher G., Study of excited state properties of oligofluorenes by the singles configuration interaction (CIS) theoretical approach Journal of Molecular Structure 2003 625 13 141 148
26. Yang L., Ren A. M., Feng J. K., Wang J. F., Theoretical investigation of optical and electronic property modulations of -conjugated polymers based on the electron-rich 3,6-dimethoxy-fluorene unit Journal of Organic Chemistry 2005 70 8 3009 3020 (Pubitemid 40547520)
27. Van Hutten P. F., Krasnikov V. V., Hadziioannou G., A model oligomer approach to light-emitting semiconducting polymers Accounts of Chemical Research 1999 32 3 257 265
28. Wong K. T., Wang C. F., Chou C. H., Su Y. O., Lee G. H., Peng S. M., Synthesis and properties of novel thiophene-based conjugated homologues: 9,9-diphenylfluorene-capped oligothiophenes Organic Letters 2002 4 25 4439 4442
29. Ma J., Li S., Jiang Y., A time-dependent DFT study on band gaps and effective conjugation lengths of polyacetylene, polyphenylene, polypentafulvene, polycyclopentadiene, polypyrrole, polyfuran, polysilole, polyphosphole, and polythiophene Macromolecules 2001 35 3 1109 1115 (Pubitemid 34138618)
30. Fris ch G. W. T. M. J., Schlegel H. B., Scuseria G. E.,. Gaussian 03, Gaussian, Inc., Pittsburgh, PA, 2003
31. Anuragudom P.,. Persononal Communication
32. Jin S. H., Kang S. Y., Kim M. Y., Chan Y. U., Kim J. Y., Lee K., Gal Y. S., Synthesis and electroluminescence properties of poly(9,9-di-n- octylfluorenyl-2,7-vinylene) derivatives for light-emitting display Macromolecules 2003 36 11 3841 3847
33. Jungsuttiwong S., Namuangrak S., Promarak V., Sudyoadsuk T., Vannarat S., Computer-aided design of OLED materials: a molecular modeling approach for optical properties of -fluorenyl oligothiophenes Journal of Theoretical and Computational Chemistry 2010 9 6 993 1007
34. Tozer D. J., Handy N. C., Improving virtual Kohn-Sham orbitals and eigenvalues: application to excitation energies and static polarizabilities Journal of Chemical Physics 1998 109 23 10180 10189 (Pubitemid 128678452)
35. Hsu C. P., Hirata S., Head-Gordon M., Excitation energies from time-dependent density functional theory for linear polyene oligomers: butadiene to decapentaene The Journal of Physical Chemistry A 2000 105 2 451 458
36. Cai Z. L., Sendt K., Reimers J. R., Failure of density-functional theory and time-dependent density-functional theory for large extended systems Journal of Chemical Physics 2002 117 12 5543 5549 (Pubitemid 35170658)
37. Kurashige Y., Nakajima T., Kurashige S., Hirao K., Nishikitani Y., Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells The Journal of Physical Chemistry A 2007 111 25 5544 5548 (Pubitemid 47152436)
38. Bransden B. H., Joachain C. J., Physics of Atoms and Molecules 1983 London, UK Longman