Atomic and electronic structure of grain boundaries in crystalline organic semiconductors

Grain boundaries in organic crystalline semiconductors play an important role in charge carrier transport. We have developed a model for atomic and electronic structure calculations of grain boundaries in naphthalene polycrystals. Atomic structure was obtained by the Monte Carlo algorithm, while electronic structure was obtained by the charge patching method. The results for two naphthalene polycrystals are presented and discussed. They show the existence of trap states produced by grain boundaries. (paper)