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Structure and Properties of Cu-Phthalocyanine-Based Molecular Solids from First Principles

Cu-phthalocyanine based molecular solids are widely used in various areas, from paints to optoelectronics. While much theoretical effort has been directed at the Cu-phthalocyanine molecule and its derivatives, molecular solids have not been studied in as much detail. Here, we present a first principles study, based on advanced approaches within density functional theory, that considers the structure of various Cu-phthalocyanine polymorphs and assesses the ensuing electronic structure.