Suppressing X-Migrations and Enhancing the Phase Stability of Cubic FAPbX3 (X = Br, I)

Aleksandra Oranskaia; Udo Schwingenschlögl

doi:10.1002/aenm.201901411

Suppressing X-Migrations and Enhancing the Phase Stability of Cubic FAPbX3 (X = Br, I)

Aleksandra Oranskaia, Udo Schwingenschlögl

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Abstract

Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.

Original language	English (US)
Pages (from-to)	1901411
Journal	Advanced Energy Materials
Volume	9
Issue number	32
DOIs	https://doi.org/10.1002/aenm.201901411
State	Published - Jul 24 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors would like to acknowledge valuable discussions with Sumit Ghosh. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. All figures were created using VESTA.

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10.1002/aenm.201901411

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title = "Suppressing X-Migrations and Enhancing the Phase Stability of Cubic FAPbX3 (X = Br, I)",

abstract = "Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.",

author = "Aleksandra Oranskaia and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors would like to acknowledge valuable discussions with Sumit Ghosh. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. All figures were created using VESTA.",

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doi = "10.1002/aenm.201901411",

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AU - Oranskaia, Aleksandra

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors would like to acknowledge valuable discussions with Sumit Ghosh. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. All figures were created using VESTA.

PY - 2019/7/24

Y1 - 2019/7/24

N2 - Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.

AB - Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.

UR - http://hdl.handle.net/10754/661090

UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.201901411

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DO - 10.1002/aenm.201901411

M3 - Article

SN - 1614-6832

VL - 9

SP - 1901411

JO - Advanced Energy Materials

JF - Advanced Energy Materials

IS - 32

ER -

Suppressing X-Migrations and Enhancing the Phase Stability of Cubic FAPbX3 (X = Br, I)

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