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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Abstract

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
Volume1
Issue number4
Early online date10 Oct 2013
DOIs
Publication statusPublished - Oct 2013

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Electronic properties
Cations
Structural properties
Energy gap
Positive ions
Thin films
Conversion efficiency
Permittivity
Electricity
Metals
Semiconductor materials
Perovskite solar cells
methylamine

Keywords

  • cond-mat.mtrl-sci

Cite this

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles. / Brivio, Federico; Walker, Alison B.; Walsh, Aron.

In: APL Materials, Vol. 1, No. 4, 042111, 10.2013.

Research output: Contribution to journalArticle

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