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Volumn 106, Issue 15, 1997, Pages 6418-6423

Electronic structure of poly-oxadiazoles

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; ELECTRON TRANSPORT PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; IONIZATION; LIGHT EMITTING DIODES; MOLECULES; OPTIMIZATION;

EID: 0031125803     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473632     Document Type: Article
Times cited : (28)

References (43)
  • 11
    • 0029326779 scopus 로고
    • (b) Adv. Mater. 7, 559 (1995).
    • (1995) Adv. Mater. , vol.7 , pp. 559
  • 30
    • 0842341771 scopus 로고    scopus 로고
    • M. J. S. Dewar, E. G. Zoebisch, E. F. Healey, and J. P. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). Program obtained from: Stewart, J. P. P. MOPAC (V6.0); A General Molecular Orbital Package; QCPE 455, Quantum Chemistry Program Exchange: Indiana University, Bloomington.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902
    • Dewar, M.J.S.1    Zoebisch, E.G.2    Healey, E.F.3    Stewart, J.P.P.4
  • 31
    • 0842341771 scopus 로고    scopus 로고
    • QCPE 455, Quantum Chemistry Program Exchange: Indiana University, Bloomington
    • M. J. S. Dewar, E. G. Zoebisch, E. F. Healey, and J. P. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). Program obtained from: Stewart, J. P. P. MOPAC (V6.0); A General Molecular Orbital Package; QCPE 455, Quantum Chemistry Program Exchange: Indiana University, Bloomington.
    • MOPAC (V6.0); A General Molecular Orbital Package
    • Stewart, J.P.P.1
  • 36
    • 4143086073 scopus 로고    scopus 로고
    • note
    • The third relatively dispersionless band just below -4 eV consists of π states having no amplitude on atoms 2,5 (Fig. 1). Such flat π bands are commonly found in poly-thiophene-like polymers, cf. Ref. 22.
  • 38
    • 4143097069 scopus 로고    scopus 로고
    • note
    • In a molecular solid, the polarization of the surrounding molecules stabilizes the ion, which results in the IP of a molecule in the solid state being lower than in vacuum by 1-2 eV. Note however that this argument does not hold for an extended system like a polymer chain, where the states (and thus the hole that results after ionization) are completely delocalized and do not give rise to such a polarization energy.
  • 42
    • 0029360282 scopus 로고
    • A. Schmidt, M. L. Anderson, D. Dunphy, T. Wehrmeister, K. Müllen, and N. R. Armstrong, Adv. Mater. 7, 722 (1995). The ionization threshold for PPV is obtained by extrapolating the values obtained for oligomer films to infinite conjugation length. This procedure illustrates the dependence of the ionization threshold on the effective conjugation length of the polymer material, which is however not enough to explain the spread in experimental values cited in the text.
    • (1995) Adv. Mater. , vol.7 , pp. 722
    • Schmidt, A.1    Anderson, M.L.2    Dunphy, D.3    Wehrmeister, T.4    Müllen, K.5    Armstrong, N.R.6
  • 43
    • 0040441539 scopus 로고
    • edited by H. Ehrenreich and F. Spaepen (Academic, San Diego)
    • N. C. Greenham and R. H. Friend, in Solid State Physics, edited by H. Ehrenreich and F. Spaepen (Academic, San Diego, 1995), Vol. 49, p. 63.
    • (1995) Solid State Physics , vol.49 , pp. 63
    • Greenham, N.C.1    Friend, R.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.