Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

Hairen Tan; Fanglin Che; Mingyang Wei; Yicheng Zhao; Makhsud I. Saidaminov; Petar Todorović; Danny Broberg; Grant Walters; Furui Tan; Taotao Zhuang; Bin Sun; Zhiqin Liang; Haifeng Yuan; Eduard Fron; Junghwan Kim; Zhenyu Yang; Oleksandr Voznyy; Mark Asta; E. Sargent

doi:10.1038/s41467-018-05531-8

Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

Hairen Tan, Fanglin Che, Mingyang Wei, Yicheng Zhao, Makhsud I. Saidaminov, Petar Todorović, Danny Broberg, Grant Walters, Furui Tan, Taotao Zhuang, Bin Sun, Zhiqin Liang, Haifeng Yuan, Eduard Fron, Junghwan Kim, Zhenyu Yang, Oleksandr Voznyy, Mark Asta, E. Sargent

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Abstract

Efficient wide-bandgap perovskite solar cells (PSCs) enable high-efficiency tandem photovoltaics when combined with crystalline silicon and other low-bandgap absorbers. However, wide-bandgap PSCs today exhibit performance far inferior to that of sub-1.6-eV bandgap PSCs due to their tendency to form a high density of deep traps. Here, we show that healing the deep traps in wide-bandgap perovskites—in effect, increasing the defect tolerance via cation engineering—enables further performance improvements in PSCs. We achieve a stabilized power conversion efficiency of 20.7% for 1.65-eV bandgap PSCs by incorporating dipolar cations, with a high open-circuit voltage of 1.22 V and a fill factor exceeding 80%. We also obtain a stabilized efficiency of 19.1% for 1.74-eV bandgap PSCs with a high open-circuit voltage of 1.25 V. From density functional theory calculations, we find that the presence and reorientation of the dipolar cation in mixed cation–halide perovskites heals the defects that introduce deep trap states.

Original language	English (US)
Journal	Nature Communications
Volume	9
Issue number	1
DOIs	https://doi.org/10.1038/s41467-018-05531-8
State	Published - Aug 6 2018
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): OSR-2017-CPF-3321-03
Acknowledgements: This publication is based in part on work supported by the US Office of Naval Research (Grant Award No.: N00014-17-1-2524), by an award (OSR-2017-CPF-3321-03) from the King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, and by the Natural Sciences and Engineering Research Council (NSERC) of Canada. The work of H.T. was also supported by a Rubicon grant (680-50-1511) from the Netherlands Organization for Scientific Research (NWO) and by the Thousand Talent Program for Young Outstanding Scientists in China. D.B. and M.A. acknowledge the support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Materials Sciences and Engineering Division, under Contract No. DE-AC02-05-CH11231. Materials Project program KC23MP. M.I.S. acknowledges the Government of Canada’s Banting Postdoctoral Fellowship Program for financial support. The DFT simulation is supported by the IBM Canada Research and Development Center through the Southern Ontario Smart Computing Innovation Platform (SOSCIP). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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Tan, H., Che, F., Wei, M., Zhao, Y., Saidaminov, M. I., Todorović, P., Broberg, D., Walters, G., Tan, F., Zhuang, T., Sun, B., Liang, Z., Yuan, H., Fron, E., Kim, J., Yang, Z., Voznyy, O., Asta, M., & Sargent, E. (2018). Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites. Nature Communications, 9(1). https://doi.org/10.1038/s41467-018-05531-8

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title = "Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites",

abstract = "Efficient wide-bandgap perovskite solar cells (PSCs) enable high-efficiency tandem photovoltaics when combined with crystalline silicon and other low-bandgap absorbers. However, wide-bandgap PSCs today exhibit performance far inferior to that of sub-1.6-eV bandgap PSCs due to their tendency to form a high density of deep traps. Here, we show that healing the deep traps in wide-bandgap perovskites—in effect, increasing the defect tolerance via cation engineering—enables further performance improvements in PSCs. We achieve a stabilized power conversion efficiency of 20.7% for 1.65-eV bandgap PSCs by incorporating dipolar cations, with a high open-circuit voltage of 1.22 V and a fill factor exceeding 80%. We also obtain a stabilized efficiency of 19.1% for 1.74-eV bandgap PSCs with a high open-circuit voltage of 1.25 V. From density functional theory calculations, we find that the presence and reorientation of the dipolar cation in mixed cation–halide perovskites heals the defects that introduce deep trap states.",

author = "Hairen Tan and Fanglin Che and Mingyang Wei and Yicheng Zhao and Saidaminov, {Makhsud I.} and Petar Todorovi{\'c} and Danny Broberg and Grant Walters and Furui Tan and Taotao Zhuang and Bin Sun and Zhiqin Liang and Haifeng Yuan and Eduard Fron and Junghwan Kim and Zhenyu Yang and Oleksandr Voznyy and Mark Asta and E. Sargent",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): OSR-2017-CPF-3321-03 Acknowledgements: This publication is based in part on work supported by the US Office of Naval Research (Grant Award No.: N00014-17-1-2524), by an award (OSR-2017-CPF-3321-03) from the King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, and by the Natural Sciences and Engineering Research Council (NSERC) of Canada. The work of H.T. was also supported by a Rubicon grant (680-50-1511) from the Netherlands Organization for Scientific Research (NWO) and by the Thousand Talent Program for Young Outstanding Scientists in China. D.B. and M.A. acknowledge the support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Materials Sciences and Engineering Division, under Contract No. DE-AC02-05-CH11231. Materials Project program KC23MP. M.I.S. acknowledges the Government of Canada{\textquoteright}s Banting Postdoctoral Fellowship Program for financial support. The DFT simulation is supported by the IBM Canada Research and Development Center through the Southern Ontario Smart Computing Innovation Platform (SOSCIP). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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AU - Tan, Hairen

AU - Che, Fanglin

AU - Wei, Mingyang

AU - Zhao, Yicheng

AU - Saidaminov, Makhsud I.

AU - Todorović, Petar

AU - Broberg, Danny

AU - Walters, Grant

AU - Tan, Furui

AU - Zhuang, Taotao

AU - Sun, Bin

AU - Liang, Zhiqin

AU - Yuan, Haifeng

AU - Fron, Eduard

AU - Kim, Junghwan

AU - Yang, Zhenyu

AU - Voznyy, Oleksandr

AU - Asta, Mark

AU - Sargent, E.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledged KAUST grant number(s): OSR-2017-CPF-3321-03 Acknowledgements: This publication is based in part on work supported by the US Office of Naval Research (Grant Award No.: N00014-17-1-2524), by an award (OSR-2017-CPF-3321-03) from the King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, and by the Natural Sciences and Engineering Research Council (NSERC) of Canada. The work of H.T. was also supported by a Rubicon grant (680-50-1511) from the Netherlands Organization for Scientific Research (NWO) and by the Thousand Talent Program for Young Outstanding Scientists in China. D.B. and M.A. acknowledge the support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Materials Sciences and Engineering Division, under Contract No. DE-AC02-05-CH11231. Materials Project program KC23MP. M.I.S. acknowledges the Government of Canada’s Banting Postdoctoral Fellowship Program for financial support. The DFT simulation is supported by the IBM Canada Research and Development Center through the Southern Ontario Smart Computing Innovation Platform (SOSCIP). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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N2 - Efficient wide-bandgap perovskite solar cells (PSCs) enable high-efficiency tandem photovoltaics when combined with crystalline silicon and other low-bandgap absorbers. However, wide-bandgap PSCs today exhibit performance far inferior to that of sub-1.6-eV bandgap PSCs due to their tendency to form a high density of deep traps. Here, we show that healing the deep traps in wide-bandgap perovskites—in effect, increasing the defect tolerance via cation engineering—enables further performance improvements in PSCs. We achieve a stabilized power conversion efficiency of 20.7% for 1.65-eV bandgap PSCs by incorporating dipolar cations, with a high open-circuit voltage of 1.22 V and a fill factor exceeding 80%. We also obtain a stabilized efficiency of 19.1% for 1.74-eV bandgap PSCs with a high open-circuit voltage of 1.25 V. From density functional theory calculations, we find that the presence and reorientation of the dipolar cation in mixed cation–halide perovskites heals the defects that introduce deep trap states.

AB - Efficient wide-bandgap perovskite solar cells (PSCs) enable high-efficiency tandem photovoltaics when combined with crystalline silicon and other low-bandgap absorbers. However, wide-bandgap PSCs today exhibit performance far inferior to that of sub-1.6-eV bandgap PSCs due to their tendency to form a high density of deep traps. Here, we show that healing the deep traps in wide-bandgap perovskites—in effect, increasing the defect tolerance via cation engineering—enables further performance improvements in PSCs. We achieve a stabilized power conversion efficiency of 20.7% for 1.65-eV bandgap PSCs by incorporating dipolar cations, with a high open-circuit voltage of 1.22 V and a fill factor exceeding 80%. We also obtain a stabilized efficiency of 19.1% for 1.74-eV bandgap PSCs with a high open-circuit voltage of 1.25 V. From density functional theory calculations, we find that the presence and reorientation of the dipolar cation in mixed cation–halide perovskites heals the defects that introduce deep trap states.

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Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

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