Revealing the role of organic cations in hybrid halide perovskite CH<inf>3</inf> NH<inf>3</inf>PbI<inf>3</inf>

Carlo Motta, Fadwa El-Mellouhi, Sabre Kais, Nouar Tabet, Fahhad Alharbi, Stefano Sanvito

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319 Citations (Scopus)

Abstract

The hybrid halide perovskite CH<inf>3</inf> NH<inf>3</inf>PbI<inf>3</inf> has enabled solar cells to reach an efficiency of about 20%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van der Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic properties. For instance, if CH 3 NH 3 orients along a (011)-like direction, the PbI 6 octahedral cage will distort and the bandgap will become indirect. Our results suggest that molecular rotations, with the consequent dynamical change of the band structure, might be at the origin of the slow carrier recombination and the superior conversion efficiency of CH<inf>3</inf> NH<inf>3</inf>PbI<inf>3</inf>.

Original languageEnglish
Article number7026
JournalNature Communications
Volume6
DOIs
Publication statusPublished - 27 Apr 2015

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Solar Energy
Genetic Recombination
halides
Cations
Light
cations
molecular rotation
solar energy
Electronic properties
Band structure
Solar energy
Conversion efficiency
Density functional theory
Solar cells
Energy gap
solar cells
methylidyne
density functional theory
Molecules
electronics

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Chemistry(all)
  • Physics and Astronomy(all)

Cite this

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title = "Revealing the role of organic cations in hybrid halide perovskite CH3 NH3PbI3",
abstract = "The hybrid halide perovskite CH3 NH3PbI3 has enabled solar cells to reach an efficiency of about 20{\%}, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van der Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic properties. For instance, if CH 3 NH 3 orients along a (011)-like direction, the PbI 6 octahedral cage will distort and the bandgap will become indirect. Our results suggest that molecular rotations, with the consequent dynamical change of the band structure, might be at the origin of the slow carrier recombination and the superior conversion efficiency of CH3 NH3PbI3.",
author = "Carlo Motta and Fadwa El-Mellouhi and Sabre Kais and Nouar Tabet and Fahhad Alharbi and Stefano Sanvito",
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T1 - Revealing the role of organic cations in hybrid halide perovskite CH3 NH3PbI3

AU - Motta, Carlo

AU - El-Mellouhi, Fadwa

AU - Kais, Sabre

AU - Tabet, Nouar

AU - Alharbi, Fahhad

AU - Sanvito, Stefano

PY - 2015/4/27

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AB - The hybrid halide perovskite CH3 NH3PbI3 has enabled solar cells to reach an efficiency of about 20%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van der Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic properties. For instance, if CH 3 NH 3 orients along a (011)-like direction, the PbI 6 octahedral cage will distort and the bandgap will become indirect. Our results suggest that molecular rotations, with the consequent dynamical change of the band structure, might be at the origin of the slow carrier recombination and the superior conversion efficiency of CH3 NH3PbI3.

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