Electronic conductivity in polyaromatic hydrocarbon glasses: A theoretical perspective
- Institut fuer Physikalische Chemie, Universitaet Freiburg, Albertstrasse 23a, D-79104 Freiburg (Germany)
Based upon Monte Carlo simulations of amorphous molecular glasses, we have computed the electronic structure of five prototypical polyaromatic hydrocarbons using an extended Su-Schrieffer-Heeger model [J. R. Schrieffer, W. P. Su, and A. J. Heeger, Phys. Rev. Lett. 42, 1698 (1979)]. In the presence of excess charges, the resulting potential energy surfaces have been analyzed using Marcus' [Annu. Rev. Phys. Chem. 15, 155 (1964)] theory of charge transfer to yield reaction coefficients and--via the application of linear response theory--local conductivities. Applying Kirchhoff's rules, the emerging random resistor network problem leads to global conductivities of the order of 10{sup -1}-1 S/cm, which correlate with the structural characteristics of the underlying geometry.
- OSTI ID:
- 20864267
- Journal Information:
- Journal of Chemical Physics, Vol. 125, Issue 1; Other Information: DOI: 10.1063/1.2212410; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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