Abstract
Defect formation processes in semiconductors play an important role in controlling structural, electronic and transport properties. Here, we report the results of first-principles calculations of defect formation by oxygen and water molecules in a pentacene (Pn) molecular crystal, a prototypical system in organic electronics. We find that for both species, it is energetically favorable to enter Pn. The most stable defect structures resulting from ${\mathrm{O}}_{2}$ intercalation and dissociation are either O complexes or single-O configurations. A special case is an intermolecular O bridge with levels in the energy gap of Pn, $0.33--0.40\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ above the valence-band maximum. In contrast to ${\mathrm{O}}_{2}$, ${\mathrm{H}}_{2}\mathrm{O}$ molecules stay preferably intact between layers.
Published Version
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