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Monte Carlo simulations of crystalline organic semiconductorsDOI: 10.2298/sjee1301125m Keywords: organic semiconductors , Monte Carlo algorithm , polycrystal Abstract: Molecular model for crystalline organic semiconductors based on small molecules is implemented in three-dimensional Monte Carlo simulations. In this paper results for naphthalene are presented. Molecular structure is considered in two configurations: within a single monocrystal and in vicinity of interface between two monocrystals with different crystalline orientations.
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