Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

Federico Brivio, Alison B. Walker, Aron Walsh

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The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from mixing metal and organic halides [e.g., (NH4)PbI3 and (CH3NH3)PbI3], are largely unknown. The materials are semiconductors with direct band gaps at the boundary of the first Brillouin zone. The calculated dielectric constants and band gaps show an orientation dependence, with a low barrier for rotation of the organic cations. Due to the electric dipole of the methylammonium cation, a photoferroic effect may be accessible, which could enhance carrier collection.
Original languageEnglish
Article number042111
JournalAPL Materials
Issue number4
Early online date10 Oct 2013
Publication statusPublished - Oct 2013



  • cond-mat.mtrl-sci

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