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Volumn 14, Issue 12, 2012, Pages 4259-4270

Molecular origin of differences in hole and electron mobility in amorphous Alq 3 - A multiscale simulation study

Author keywords

[No Author keywords available]

Indexed keywords

ORGANOMETALLIC COMPOUND; TRIS(8 QUINOLINOLATO N1,O8)ALUMINUM; TRIS(8-QUINOLINOLATO-N1,O8)ALUMINUM;

EID: 84857777103     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c2cp23489k     Document Type: Article
Times cited : (51)

References (67)
  • 38
    • 84857693081 scopus 로고    scopus 로고
    • Washington University Medical School, Saint Louis, MO
    • Y. Kong, PhD thesis, Washington University Medical School, Saint Louis, MO, 1997
    • (1997) PhD Thesis
    • Kong, Y.1
  • 58
    • 0033239808 scopus 로고    scopus 로고
    • For a site i, we select all molecules j which are less than 15 apart. Then, the site energy is evaluated for all possible pairs (i,j) in the solid. σ corresponds to the width of the resulting site energy difference distribution fitted by a Gaussian bell-curve. Therefore, σ is not the width of the available site energies, but describes the site energy differences available for the transport
    • J. W. Demmel S. C. Eisenstat J. R. Gilbert X. S. Li J. W. H. Liu SIAM J. Matrix Anal. Appl. 1999 20 720 755
    • (1999) SIAM J. Matrix Anal. Appl. , vol.20 , pp. 720-755
    • Demmel, J.W.1    Eisenstat, S.C.2    Gilbert, J.R.3    Li, X.S.4    Liu, J.W.H.5
  • 65
    • 33644770185 scopus 로고    scopus 로고
    • Theoretical Chemistry Accounts: Theory, Computation, and Modeling
    • J. Blumberger M. Sprik Theoretical Chemistry Accounts: Theory, Computation, and Modeling Theor. Chim. Acta 2006 115 113 126
    • (2006) Theor. Chim. Acta , vol.115 , pp. 113-126
    • Blumberger, J.1    Sprik, M.2
  • 67
    • 56349110350 scopus 로고    scopus 로고
    • Statistical averaging is done over 62 (15) different paths for electron transfer integrals (site energies). The number of paths corresponds to the number of charge injection-collection cycles needed until the obtained average mobility was converged as explained in Section 2.4 For the hole trajectory using standard hole parameters, we find even larger distances covered than for only one run Combining electron (hole) site energies with hole (electron) transfer integrals for calculating hole mobilities is an artificial situation and the calculated mobilities do not correspond to any experimentally accessible or theoretically defined situation. Furthermore converged mobilities can only be obtained when considering not only one but all injection points The number of charge carriers is determined from the number of possible injection sites (all molecules with 0 < z < 0.05h, where h is the height of the box)
    • M. Knupfer Appl. Phys. A 2009 94 31 34
    • (2009) Appl. Phys. A , vol.94 , pp. 31-34
    • Knupfer, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.