Interstitial occupancy by extrinsic alkali cations in Perovskites and its impact on ion migration

Jie Cao, S. Tao, P.A. Bobbert, Ching-Ping Wong, Ni Zhao

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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 while maintaining a pure stable "black" phase. In this study, through a combined experimental and theoretical investigation by density functional theory (DFT) calculations on the incorporation of extrinsic alkali cations (Rb+, K+, Na+, and Li+) in perovskite materials, the size-dependent interstitial occupancy of these cations in the perovskite lattice is unambiguously revealed. Interestingly, DFT calculations predict the increased ion migration barriers in the lattice after the interstitial occupancy. To verify this prediction, ion migration behavior is characterized through hysteresis analysis of solar cells, electrical poling, temperature-dependent conductivity, and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupancy by extrinsic alkali cations. The findings of this study provide new material design principles to manipulate the structural and ionic properties of multication perovskite materials.

Originele taal-2Engels
Artikelnummer1707350
Aantal pagina's9
TijdschriftAdvanced Materials
Volume30
DOI's
StatusGepubliceerd - 2018

Vingerafdruk

Alkalies
Perovskite
Cations
Positive ions
Ions
Density functional theory
Monovalent Cations
Hysteresis
Solar cells
Photoluminescence
Lead
perovskite
Temperature

Citeer dit

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Interstitial occupancy by extrinsic alkali cations in Perovskites and its impact on ion migration. / Cao, Jie; Tao, S.; Bobbert, P.A.; Wong, Ching-Ping; Zhao, Ni.

In: Advanced Materials, Vol. 30, 1707350, 2018.

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

TY - JOUR

T1 - Interstitial occupancy by extrinsic alkali cations in Perovskites and its impact on ion migration

AU - Cao, Jie

AU - Tao, S.

AU - Bobbert, P.A.

AU - Wong, Ching-Ping

AU - Zhao, Ni

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 while maintaining a pure stable "black" phase. In this study, through a combined experimental and theoretical investigation by density functional theory (DFT) calculations on the incorporation of extrinsic alkali cations (Rb+, K+, Na+, and Li+) in perovskite materials, the size-dependent interstitial occupancy of these cations in the perovskite lattice is unambiguously revealed. Interestingly, DFT calculations predict the increased ion migration barriers in the lattice after the interstitial occupancy. To verify this prediction, ion migration behavior is characterized through hysteresis analysis of solar cells, electrical poling, temperature-dependent conductivity, and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupancy by extrinsic alkali cations. The findings of this study provide new material design principles to manipulate the structural and ionic properties of multication 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 while maintaining a pure stable "black" phase. In this study, through a combined experimental and theoretical investigation by density functional theory (DFT) calculations on the incorporation of extrinsic alkali cations (Rb+, K+, Na+, and Li+) in perovskite materials, the size-dependent interstitial occupancy of these cations in the perovskite lattice is unambiguously revealed. Interestingly, DFT calculations predict the increased ion migration barriers in the lattice after the interstitial occupancy. To verify this prediction, ion migration behavior is characterized through hysteresis analysis of solar cells, electrical poling, temperature-dependent conductivity, and time-dependent photoluminescence measurements. The results collectively point to the suppression of ion migration after lattice interstitial occupancy by extrinsic alkali cations. The findings of this study provide new material design principles to manipulate the structural and ionic properties of multication perovskite materials.

KW - Density functional theory

KW - Interstitial occupancy

KW - Ion migration

KW - Multication perovskites

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