Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration

S. X. Tao, Jie Cao, Ni Zhao, P.A. Bobbert

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

Abstract

Recent success in achieving highly stable Rb-containing organolead halide perovskites has indicated the possibility of incorporating small monovalent cations, which cannot fit in the lead-halide cage with an appropriate tolerance factor, into the perovskite lattice to form a stable “black” phase. Here, through a combined experimental and theoretical investigation on the incorporation of alkali cations (Rb+, K+, Na+ and Li+) in perovskite materials, we revealed unambiguously the size-dependent interstitial occupation of the alkali cations in the perovskite lattice. Interestingly, the density functional theory (DFT) calculations also predict the increased ion migration barriers in the lattice after interstitial occupation. To verify the theoretical prediction, we characterized the ion migration behavior via voltage-dependent electrical poling, temperature-dependent conductivity, hysteresis analysis of solar cells and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupation by small alkali ions. The findings in this study shed light on new material designs to manipulate structural and ionic properties of multi-cation perovskite materials.
LanguageEnglish
Title of host publicationProceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO)
StatePublished - 2018
EventProceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics 2018 - Rennes, France
Duration: 25 Feb 201828 Feb 2018

Conference

ConferenceProceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics 2018
Abbreviated titleABXPV18PEROPTO
CountryFrance
CityRennes
Period25/02/1828/02/18

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Alkalies
Cations
Ions
Monovalent Cations
Density functional theory
Hysteresis
Solar cells
Photoluminescence
perovskite
Electric potential
Temperature

Cite this

Tao, S. X., Cao, J., Zhao, N., & Bobbert, P. A. (2018). Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration. In Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO)
Tao, S. X. ; Cao, Jie ; Zhao, Ni ; Bobbert, P.A./ Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration. Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO). 2018.
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abstract = "Recent success in achieving highly stable Rb-containing organolead halide perovskites has indicated the possibility of incorporating small monovalent cations, which cannot fit in the lead-halide cage with an appropriate tolerance factor, into the perovskite lattice to form a stable “black” phase. Here, through a combined experimental and theoretical investigation on the incorporation of alkali cations (Rb+, K+, Na+ and Li+) in perovskite materials, we revealed unambiguously the size-dependent interstitial occupation of the alkali cations in the perovskite lattice. Interestingly, the density functional theory (DFT) calculations also predict the increased ion migration barriers in the lattice after interstitial occupation. To verify the theoretical prediction, we characterized the ion migration behavior via voltage-dependent electrical poling, temperature-dependent conductivity, hysteresis analysis of solar cells and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupation by small alkali ions. The findings in this study shed light on new material designs to manipulate structural and ionic properties of multi-cation perovskite materials.",
author = "Tao, {S. X.} and Jie Cao and Ni Zhao and P.A. Bobbert",
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Tao, SX, Cao, J, Zhao, N & Bobbert, PA 2018, Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration. in Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO). Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics 2018, Rennes, France, 25/02/18.

Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration. / Tao, S. X.; Cao, Jie; Zhao, Ni; Bobbert, P.A.

Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO). 2018.

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

TY - GEN

T1 - Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration

AU - Tao,S. X.

AU - Cao,Jie

AU - Zhao,Ni

AU - Bobbert,P.A.

PY - 2018

Y1 - 2018

N2 - Recent success in achieving highly stable Rb-containing organolead halide perovskites has indicated the possibility of incorporating small monovalent cations, which cannot fit in the lead-halide cage with an appropriate tolerance factor, into the perovskite lattice to form a stable “black” phase. Here, through a combined experimental and theoretical investigation on the incorporation of alkali cations (Rb+, K+, Na+ and Li+) in perovskite materials, we revealed unambiguously the size-dependent interstitial occupation of the alkali cations in the perovskite lattice. Interestingly, the density functional theory (DFT) calculations also predict the increased ion migration barriers in the lattice after interstitial occupation. To verify the theoretical prediction, we characterized the ion migration behavior via voltage-dependent electrical poling, temperature-dependent conductivity, hysteresis analysis of solar cells and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupation by small alkali ions. The findings in this study shed light on new material designs to manipulate structural and ionic properties of multi-cation perovskite materials.

AB - Recent success in achieving highly stable Rb-containing organolead halide perovskites has indicated the possibility of incorporating small monovalent cations, which cannot fit in the lead-halide cage with an appropriate tolerance factor, into the perovskite lattice to form a stable “black” phase. Here, through a combined experimental and theoretical investigation on the incorporation of alkali cations (Rb+, K+, Na+ and Li+) in perovskite materials, we revealed unambiguously the size-dependent interstitial occupation of the alkali cations in the perovskite lattice. Interestingly, the density functional theory (DFT) calculations also predict the increased ion migration barriers in the lattice after interstitial occupation. To verify the theoretical prediction, we characterized the ion migration behavior via voltage-dependent electrical poling, temperature-dependent conductivity, hysteresis analysis of solar cells and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupation by small alkali ions. The findings in this study shed light on new material designs to manipulate structural and ionic properties of multi-cation perovskite materials.

M3 - Conference contribution

BT - Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO)

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Tao SX, Cao J, Zhao N, Bobbert PA. Atomistic view of interstitial occupation of small alkali cations in Perovskites and its impact on ion migration. In Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO). 2018.