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Volumn 19, Issue 2, 2007, Pages 173-191

Optical bandgaps of π-conjugated organic materials at the polymer limit: Experiment and theory

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; EXTRAPOLATION; OLIGOMERS; OPTICAL PROPERTIES; QUANTUM THEORY;

EID: 33846490219     PISSN: 09359648     EISSN: None     Source Type: Journal    
DOI: 10.1002/adma.200600277     Document Type: Review
Times cited : (563)

References (148)
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    • (1998) Electronic Materials: The Oligomer Approach
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    • (1991) Conjugated Poymers , pp. 405
    • Kohler, B.E.1
  • 14
    • 0013646587 scopus 로고    scopus 로고
    • In this article, we define the optical bandgap as the adiabatic transition energy. In contrast to inorganic semiconductors, the electronic transition energy is not identical to the HOMO-LUMO gap, but has to be corrected by electron correlation (see, for example, J. Michl, E. W. Thulstrup, Tetrahedron 1976, 32, 205).
    • In this article, we define the optical bandgap as the adiabatic transition energy. In contrast to inorganic semiconductors, the electronic transition energy is not identical to the HOMO-LUMO gap, but has to be corrected by electron correlation (see, for example, J. Michl, E. W. Thulstrup, Tetrahedron 1976, 32, 205).
  • 24
    • 33846535705 scopus 로고    scopus 로고
    • The actual conjugation length is the number of conjugated π-bonds between two defects in contrast to the ideal conjugation length, which is given as the number of monomers that constitute the oligomer times the number of π-bonds per monomer
    • The actual conjugation length is the number of conjugated π-bonds between two defects (in contrast to the ideal conjugation length, which is given as the number of monomers that constitute the oligomer times the number of π-bonds per monomer).
  • 69
    • 0038031788 scopus 로고    scopus 로고
    • K. Hirayama, J. Am. Chem. Soc. 1955, 77, 373. The empirical formula was justified by the author on the basis of the Lewis and Calvin model [58].
    • K. Hirayama, J. Am. Chem. Soc. 1955, 77, 373. The empirical formula was justified by the author on the basis of the Lewis and Calvin model [58].
  • 71
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    • A more general Lewis and Calvin model, accounting also for polymethin systems, was introduced in: S. Dähne, R. Radeglia. Tetrahedron 1971, 27, 3673.
    • A more general Lewis and Calvin model, accounting also for polymethin systems, was introduced in: S. Dähne, R. Radeglia. Tetrahedron 1971, 27, 3673.
  • 87
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    • For an early review see:, 121. More recently, Meier et al. reviewed different extrapolation approaches [45
    • For an early review see: L. G. S. Brooker, W. T. Simpson, Annu. Rev. Phys. Chem. 1951, 2, 121. More recently, Meier et al. reviewed different extrapolation approaches [45].
    • (1951) Annu. Rev. Phys. Chem , vol.2
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    • (1994) Reviews in Computational Chemistry , vol.2 , pp. 313
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  • 103
    • 33846556541 scopus 로고    scopus 로고
    • J. Gierschner, D. Oelkrug, in Encyclopedia of Nanoscience and Nanotechnology, 8 (Ed: H. S. Nalwa), American Scientific, Stevenson Ranch, CA 2004, pp. 219-238.
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    • Note that in the report by Pogantsch et al. the overestimation of the slope by TD-DFT, as observed for the other oligomer series, seems to be reversed for the ladder-type LnPs [19]. However, the cited experimental value for L2P in this case is for fluorene, not the 2-ring oligomer homologue of the LnP series (which was not reported in literature) and should therefore not be used for comparison. By adding the experimental value for the 7-ring oligomer [16] instead (see Fig. 8), the usual overestimation of the slope by the TD-DFT method is obtained.
    • Note that in the report by Pogantsch et al. the overestimation of the slope by TD-DFT, as observed for the other oligomer series, seems to be reversed for the ladder-type LnPs [19]. However, the cited experimental value for L2P in this case is for fluorene, not the 2-ring oligomer homologue of the LnP series (which was not reported in literature) and should therefore not be used for comparison. By adding the experimental value for the 7-ring oligomer [16] instead (see Fig. 8), the usual overestimation of the slope by the TD-DFT method is obtained.
  • 144
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    • Ampac, version 8.15; Semichem Inc, Shawnee KS 2004
    • Ampac, version 8.15; Semichem Inc., Shawnee KS 2004.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.