Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites

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Abstract

Improving the stability of hybrid perovskite solar cells is believed to be the main step toward large scale commercialization of this technology. In this work, we demonstrate that the stability can be enhanced significantly by proper fluorination of the methylammonium cation. A systematic study to identify the optimal stability of the perovskite material with low controlled concentrations of modified cations was conducted using density functional theory (DFT). Our results suggest a route to enhance the thermodynamic stability of hybrid inorganic-organic perovskites, while at the same time reduce the ionic diffusion. The optimal fluorination has no significant impact on the band gap or the volume expansion of the CH 3 NH 3 PbI 3 perovskite. We demonstrate that the fluorination has a tendency to stabilize the material due to the strengthening of some initially weak hydrogen bonds between MA + cations and the surrounding lead-iodide framework. The observed strengthening is the result of internal structural deformations which are related to the formation of long C-N bonds. Finally, we showed through calculation that fluorination should reduce significantly the iodine vacancy mediated diffusion in the perovskite under applied bias voltage.

Original languageEnglish
Pages (from-to)5299-5306
Number of pages8
JournalJournal of Materials Chemistry C
Volume7
Issue number18
DOIs
Publication statusPublished - 1 Jan 2019

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Fluorination
Cations
Lead
Positive ions
Perovskite
Iodides
Bias voltage
Iodine
Vacancies
Density functional theory
Hydrogen bonds
Energy gap
Thermodynamic stability
perovskite

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

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title = "Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites",
abstract = "Improving the stability of hybrid perovskite solar cells is believed to be the main step toward large scale commercialization of this technology. In this work, we demonstrate that the stability can be enhanced significantly by proper fluorination of the methylammonium cation. A systematic study to identify the optimal stability of the perovskite material with low controlled concentrations of modified cations was conducted using density functional theory (DFT). Our results suggest a route to enhance the thermodynamic stability of hybrid inorganic-organic perovskites, while at the same time reduce the ionic diffusion. The optimal fluorination has no significant impact on the band gap or the volume expansion of the CH 3 NH 3 PbI 3 perovskite. We demonstrate that the fluorination has a tendency to stabilize the material due to the strengthening of some initially weak hydrogen bonds between MA + cations and the surrounding lead-iodide framework. The observed strengthening is the result of internal structural deformations which are related to the formation of long C-N bonds. Finally, we showed through calculation that fluorination should reduce significantly the iodine vacancy mediated diffusion in the perovskite under applied bias voltage.",
author = "Fadwa El-Mellouhi and Sergey Rashkeev and Asma Marzouk and Lara Kabalan and Abdelhak Belaidi and Belabbes Merzougui and Nouar Tabet and Fahhad Alharbi",
year = "2019",
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T1 - Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites

AU - El-Mellouhi, Fadwa

AU - Rashkeev, Sergey

AU - Marzouk, Asma

AU - Kabalan, Lara

AU - Belaidi, Abdelhak

AU - Merzougui, Belabbes

AU - Tabet, Nouar

AU - Alharbi, Fahhad

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Improving the stability of hybrid perovskite solar cells is believed to be the main step toward large scale commercialization of this technology. In this work, we demonstrate that the stability can be enhanced significantly by proper fluorination of the methylammonium cation. A systematic study to identify the optimal stability of the perovskite material with low controlled concentrations of modified cations was conducted using density functional theory (DFT). Our results suggest a route to enhance the thermodynamic stability of hybrid inorganic-organic perovskites, while at the same time reduce the ionic diffusion. The optimal fluorination has no significant impact on the band gap or the volume expansion of the CH 3 NH 3 PbI 3 perovskite. We demonstrate that the fluorination has a tendency to stabilize the material due to the strengthening of some initially weak hydrogen bonds between MA + cations and the surrounding lead-iodide framework. The observed strengthening is the result of internal structural deformations which are related to the formation of long C-N bonds. Finally, we showed through calculation that fluorination should reduce significantly the iodine vacancy mediated diffusion in the perovskite under applied bias voltage.

AB - Improving the stability of hybrid perovskite solar cells is believed to be the main step toward large scale commercialization of this technology. In this work, we demonstrate that the stability can be enhanced significantly by proper fluorination of the methylammonium cation. A systematic study to identify the optimal stability of the perovskite material with low controlled concentrations of modified cations was conducted using density functional theory (DFT). Our results suggest a route to enhance the thermodynamic stability of hybrid inorganic-organic perovskites, while at the same time reduce the ionic diffusion. The optimal fluorination has no significant impact on the band gap or the volume expansion of the CH 3 NH 3 PbI 3 perovskite. We demonstrate that the fluorination has a tendency to stabilize the material due to the strengthening of some initially weak hydrogen bonds between MA + cations and the surrounding lead-iodide framework. The observed strengthening is the result of internal structural deformations which are related to the formation of long C-N bonds. Finally, we showed through calculation that fluorination should reduce significantly the iodine vacancy mediated diffusion in the perovskite under applied bias voltage.

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