Title: Molecular microelectrostatic view on electronic states near pentacene grain boundaries
Authors: Verlaak, Stijn ×
Heremans, Paul #
Issue Date: Mar-2007
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:75 issue:11
Article number: 115127
Abstract: Grain boundaries are the most inevitable and pronounced structural defects in pentacene films. To study the effect of those structural defects on the electronic state distribution, the energy levels of a hole on molecules at and near the defect have been calculated using a submolecular self-consistent-polarization-field approach in combination with atomic charge-quadrupole interaction energy calculations. This method has been benchmarked prior to application on four idealized grain boundaries: a grain boundary void, a void with molecules squeezed in between two grains, a boundary between two grains with different crystallographic orientations, and a grain boundary void in which a permanent dipole (e.g., a water molecule) has nested. While idealized, those views highlight different aspects of real grain boundaries. Implications on macroscopic charge transport models are discussed, as well as some relation between growth conditions and the formation of the grain boundary.
ISSN: 1098-0121
Publication status: published
KU Leuven publication type: IT
Appears in Collections:ESAT - MICAS, Microelectronics and Sensors
× corresponding author
# (joint) last author

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