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An ab initio study of the electronic structures of solidmetallotetrabenzoporphyrins (MTBPs) utilized in organic transistors andphotovoltaics is presented. Bandstructures, densities of states, and orbitalsare calculated for H2, Cu, Ni, and Zn core substitutions of the unit cell ofsolid TBP, as deposited via soluble precursors that are thermally annealed toproduce polycrystalline, semiconducting thin-films. While the unit cells of thestudied MTBPs are nearly isomorphous, substitution of the core atoms alters thestructure of the bands around the energy bandgap and the composition of thedensities of states. Cu and Ni core substitutions introducenearly-dispersionless energy bands near the valence and conduction band edges,respectively, that form acceptor or deep generation/recombination states.

Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins