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Issue 12, 2012
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Molecular origin of differences in hole and electron mobility in amorphous Alq3—a multiscale simulation study

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Abstract

In order to determine the molecular origin of the difference in electron and hole mobilities of amorphous thin films of Alq3 (meridional Alq3 (tris(8-hydroxyquinoline) aluminium)) we performed multiscale simulations covering quantum mechanics, molecular mechanics and lattice models. The study includes realistic disordered morphologies, polarized site energies to describe diagonal disorder, quantum chemically calculated transfer integrals for the off-diagonal disorder, inner sphere reorganization energies and an approximative scheme for outer sphere reorganization energies. Intermolecular transfer rates were calculated via Marcus-theory and mobilities were simulated via kinetic Monte Carlo simulations and by a Master Equation approach. The difference in electron and hole mobility originates from the different localization of charge density in the radical anion (more delocalized) compared to the radical cation (more confined). This results in higher diagonal disorder for holes and less favourable overlap properties for the hole transfer integrals leading to an overall higher electron mobility.

Graphical abstract: Molecular origin of differences in hole and electron mobility in amorphous Alq3—a multiscale simulation study

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Publication details

The article was received on 06 Nov 2011, accepted on 17 Jan 2012 and first published on 17 Jan 2012


Article type: Paper
DOI: 10.1039/C2CP23489K
Citation: Phys. Chem. Chem. Phys., 2012,14, 4259-4270
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    Molecular origin of differences in hole and electron mobility in amorphous Alq3—a multiscale simulation study

    A. Fuchs, T. Steinbrecher, M. S. Mommer, Y. Nagata, M. Elstner and C. Lennartz, Phys. Chem. Chem. Phys., 2012, 14, 4259
    DOI: 10.1039/C2CP23489K

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