An electronic model for self-assembled hybrid organic/perovskite semiconductors: reverse band edge electronic states ordering and spin-orbit coupling

Abstract : Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4F-PEPI as material model and demonstrate the optical process is governed by three active Bloch states at the gamma point of the reduced Brillouin zone with a reverse ordering compared to tetrahedrally bonded semiconductors. Giant spin-orbit coupling effects and optical activities are subsequently inferred from symmetry analysis.
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Jacky Even, Laurent Pedesseau, Marc-André Dupertuis, Jean-Marc Jancu, Claudine Katan. An electronic model for self-assembled hybrid organic/perovskite semiconductors: reverse band edge electronic states ordering and spin-orbit coupling. Physical Review B : Condensed matter and materials physics, American Physical Society, 2012, 86 (20), pp.205301. ⟨10.1103/PhysRevB.86.205301⟩. ⟨hal-00753888⟩

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