Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites

Linn Leppert, Sebastian E. Reyes-Lillo, Jeffrey B. Neaton

Resultado de la investigación: Article

35 Citas (Scopus)

Resumen

Using first-principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX3 (A = CH3NH3+, CH(NH2)2+, Cs+, and X = I, Br) can be tuned and enhanced with electric fields and anisotropic strain. In particular, we demonstrate that the magnitude of the Rashba splitting of tetragonal (CH3NH3)PbI3 grows with increasing macroscopic alignment of the organic cations and electric polarization, indicating appreciable tunability with experimentally feasible applied fields, even at room temperature. Further, we quantify the degree to which this effect can be tuned via chemical substitution at the A and X sites, which alters amplitudes of different polar distortion patterns of the inorganic PbX3 cage that directly impact Rashba splitting. In addition, we predict that polar phases of CsPbI3 and (CH3NH3)PbI3 with R3c symmetry possessing considerable Rashba splitting might be accessible at room temperature via anisotropic strain induced by epitaxy, even in the absence of electric fields.

Idioma originalEnglish
Páginas (desde-hasta)3683-3689
Número de páginas7
PublicaciónJournal of Physical Chemistry Letters
Volumen7
N.º18
DOI
EstadoPublished - 15 sep 2016

Huella dactilar

perovskites
halides
Electric fields
electric fields
Epitaxial growth
Band structure
Density functional theory
Cations
Substitution reactions
Positive ions
Polarization
Temperature
room temperature
epitaxy
energy bands
alignment
methylidyne
substitutes
density functional theory
cations

ASJC Scopus subject areas

  • Materials Science(all)

Citar esto

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abstract = "Using first-principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX3 (A = CH3NH3+, CH(NH2)2+, Cs+, and X = I, Br) can be tuned and enhanced with electric fields and anisotropic strain. In particular, we demonstrate that the magnitude of the Rashba splitting of tetragonal (CH3NH3)PbI3 grows with increasing macroscopic alignment of the organic cations and electric polarization, indicating appreciable tunability with experimentally feasible applied fields, even at room temperature. Further, we quantify the degree to which this effect can be tuned via chemical substitution at the A and X sites, which alters amplitudes of different polar distortion patterns of the inorganic PbX3 cage that directly impact Rashba splitting. In addition, we predict that polar phases of CsPbI3 and (CH3NH3)PbI3 with R3c symmetry possessing considerable Rashba splitting might be accessible at room temperature via anisotropic strain induced by epitaxy, even in the absence of electric fields.",
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Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites. / Leppert, Linn; Reyes-Lillo, Sebastian E.; Neaton, Jeffrey B.

En: Journal of Physical Chemistry Letters, Vol. 7, N.º 18, 15.09.2016, p. 3683-3689.

Resultado de la investigación: Article

TY - JOUR

T1 - Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites

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AU - Reyes-Lillo, Sebastian E.

AU - Neaton, Jeffrey B.

PY - 2016/9/15

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AB - Using first-principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX3 (A = CH3NH3+, CH(NH2)2+, Cs+, and X = I, Br) can be tuned and enhanced with electric fields and anisotropic strain. In particular, we demonstrate that the magnitude of the Rashba splitting of tetragonal (CH3NH3)PbI3 grows with increasing macroscopic alignment of the organic cations and electric polarization, indicating appreciable tunability with experimentally feasible applied fields, even at room temperature. Further, we quantify the degree to which this effect can be tuned via chemical substitution at the A and X sites, which alters amplitudes of different polar distortion patterns of the inorganic PbX3 cage that directly impact Rashba splitting. In addition, we predict that polar phases of CsPbI3 and (CH3NH3)PbI3 with R3c symmetry possessing considerable Rashba splitting might be accessible at room temperature via anisotropic strain induced by epitaxy, even in the absence of electric fields.

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