971
Structure and Properties of Cu-Phthalocyanine-Based Molecular Solids from First Principles

Thursday, 2 June 2022: 09:00
West Meeting Room 205 (Vancouver Convention Center)
L. Kronik (Weizmann Institute of Science)
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.