How Photogenerated I2 Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites

Yang Zhou; Simone C.W. van Laar; Daniele Meggiolaro; Luca Gregori; Samuele Martani; Jia Yong Heng; Kunal Datta; Jesús Jiménez-López; Feng Wang; E. Laine Wong; Isabella Poli; Antonella Treglia; Daniele Cortecchia; Mirko Prato; Libor Kobera; Feng Gao; Ni Zhao; René A.J. Janssen; Filippo De Angelis; Annamaria Petrozza

doi:10.1002/adma.202305567

How Photogenerated I₂ Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites

Yang Zhou (Corresponding author), Simone C.W. van Laar, Daniele Meggiolaro (Corresponding author), Luca Gregori, Samuele Martani, Jia Yong Heng, Kunal Datta, Jesús Jiménez-López, Feng Wang, E. Laine Wong, Isabella Poli, Antonella Treglia, Daniele Cortecchia, Mirko Prato, Libor Kobera, Feng Gao, Ni Zhao, René A.J. Janssen, Filippo De Angelis, Annamaria Petrozza (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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Samenvatting

Bandgap tunability of lead mixed halide perovskites (LMHPs) is a crucial characteristic for versatile optoelectronic applications. Nevertheless, LMHPs show the formation of iodide-rich (I-rich) phase under illumination, which destabilizes the semiconductor bandgap and impedes their exploitation. Here, it is shown that how I₂, photogenerated upon charge carrier trapping at iodine interstitials in LMHPs, can promote the formation of I-rich phase. I₂ can react with bromide (Br⁻) in the perovskite to form a trihalide ion I₂Br⁻ (I^δ−-I^δ+-Br^δ−), whose negatively charged iodide (I^δ−) can further exchange with another lattice Br⁻ to form the I-rich phase. Importantly, it is observed that the effectiveness of the process is dependent on the overall stability of the crystalline perovskite structure. Therefore, the bandgap instability in LMHPs is governed by two factors, i.e., the density of native defects leading to I₂ production and the Br⁻ binding strength within the crystalline unit. Eventually, this study provides rules for the design of chemical composition in LMHPs to reach their full potential for optoelectronic devices.

Originele taal-2	Engels
Artikelnummer	2305567
Aantal pagina's	12
Tijdschrift	Advanced Materials
Volume	36
Nummer van het tijdschrift	1
DOI's	https://doi.org/10.1002/adma.202305567
Status	Gepubliceerd - 4 jan. 2024

Financiering

The research has received funding from the ERC project SOPHY under grant agreement no. 771528, the European Union's Horizon 2020 research and innovation programme via the MSCA\u2010IF under grant agreement no.839480 (PERICLeS), via the MSCA\u2010IF under grant agreement no.101023689 (Bolla), via the MSCA\u2010ITN SMART\u2010X under grant agreement no.860553, via the European Union's HOrizon Europe reserach and innovation programme under grant agreement no. 101082176\u2010VALHALLA, the Netherlands Ministry of Education, Culture and Science (Gravity program 024.001.035) and the Netherlands Organization for Scientific Research via a Spinoza grant. The research has received funding from the ERC project SOPHY under grant agreement no. 771528, the European Union's Horizon 2020 research and innovation programme via the MSCA-IF under grant agreement no.839480 (PERICLeS), via the MSCA-IF under grant agreement no.101023689 (Bolla), via the MSCA-ITN SMART-X under grant agreement no.860553, via the European Union's HOrizon Europe reserach and innovation programme under grant agreement no. 101082176-VALHALLA,\u00A0the Netherlands Ministry of Education, Culture and Science (Gravity program 024.001.035) and the Netherlands Organization for Scientific Research via a Spinoza grant.

Financiers	Financiernummer
European Union’s Horizon Europe research and innovation programme	101082176‐VALHALLA
H2020 Marie Skłodowska-Curie Actions	839480, 101023689, 860553
European Research Council	771528
Ministerie van OCW	024.001.035
Nederlandse Organisatie voor Wetenschappelijk Onderzoek

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Zhou, Y., van Laar, S. C. W., Meggiolaro, D., Gregori, L., Martani, S., Heng, J. Y., Datta, K., Jiménez-López, J., Wang, F., Wong, E. L., Poli, I., Treglia, A., Cortecchia, D., Prato, M., Kobera, L., Gao, F., Zhao, N., Janssen, R. A. J., De Angelis, F., & Petrozza, A. (2024). How Photogenerated I₂ Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites. Advanced Materials, 36(1), Artikel 2305567. https://doi.org/10.1002/adma.202305567

@article{b89471a64f6b4dcb924affb831dd7f1c,

title = "How Photogenerated I2 Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites",

abstract = "Bandgap tunability of lead mixed halide perovskites (LMHPs) is a crucial characteristic for versatile optoelectronic applications. Nevertheless, LMHPs show the formation of iodide-rich (I-rich) phase under illumination, which destabilizes the semiconductor bandgap and impedes their exploitation. Here, it is shown that how I2, photogenerated upon charge carrier trapping at iodine interstitials in LMHPs, can promote the formation of I-rich phase. I2 can react with bromide (Br−) in the perovskite to form a trihalide ion I2Br− (Iδ−-Iδ+-Brδ−), whose negatively charged iodide (Iδ−) can further exchange with another lattice Br− to form the I-rich phase. Importantly, it is observed that the effectiveness of the process is dependent on the overall stability of the crystalline perovskite structure. Therefore, the bandgap instability in LMHPs is governed by two factors, i.e., the density of native defects leading to I2 production and the Br− binding strength within the crystalline unit. Eventually, this study provides rules for the design of chemical composition in LMHPs to reach their full potential for optoelectronic devices.",

keywords = "defects, metal halide semiconductors, optoelectronics, solar cells, wide bandgap metal halide perovskites",

author = "Yang Zhou and {van Laar}, {Simone C.W.} and Daniele Meggiolaro and Luca Gregori and Samuele Martani and Heng, {Jia Yong} and Kunal Datta and Jes{\'u}s Jim{\'e}nez-L{\'o}pez and Feng Wang and Wong, {E. Laine} and Isabella Poli and Antonella Treglia and Daniele Cortecchia and Mirko Prato and Libor Kobera and Feng Gao and Ni Zhao and Janssen, {Ren{\'e} A.J.} and {De Angelis}, Filippo and Annamaria Petrozza",

year = "2024",

month = jan,

day = "4",

doi = "10.1002/adma.202305567",

language = "English",

volume = "36",

journal = "Advanced Materials",

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Zhou, Y, van Laar, SCW, Meggiolaro, D, Gregori, L, Martani, S, Heng, JY, Datta, K, Jiménez-López, J, Wang, F, Wong, EL, Poli, I, Treglia, A, Cortecchia, D, Prato, M, Kobera, L, Gao, F, Zhao, N, Janssen, RAJ, De Angelis, F & Petrozza, A 2024, 'How Photogenerated I₂ Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites', Advanced Materials, vol. 36, nr. 1, 2305567. https://doi.org/10.1002/adma.202305567

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T1 - How Photogenerated I2 Induces I-Rich Phase Formation in Lead Mixed Halide Perovskites

AU - Zhou, Yang

AU - van Laar, Simone C.W.

AU - Meggiolaro, Daniele

AU - Gregori, Luca

AU - Martani, Samuele

AU - Heng, Jia Yong

AU - Datta, Kunal

AU - Jiménez-López, Jesús

AU - Wang, Feng

AU - Wong, E. Laine

AU - Poli, Isabella

AU - Treglia, Antonella

AU - Cortecchia, Daniele

AU - Prato, Mirko

AU - Kobera, Libor

AU - Gao, Feng

AU - Zhao, Ni

AU - Janssen, René A.J.

AU - De Angelis, Filippo

AU - Petrozza, Annamaria

PY - 2024/1/4

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N2 - Bandgap tunability of lead mixed halide perovskites (LMHPs) is a crucial characteristic for versatile optoelectronic applications. Nevertheless, LMHPs show the formation of iodide-rich (I-rich) phase under illumination, which destabilizes the semiconductor bandgap and impedes their exploitation. Here, it is shown that how I2, photogenerated upon charge carrier trapping at iodine interstitials in LMHPs, can promote the formation of I-rich phase. I2 can react with bromide (Br−) in the perovskite to form a trihalide ion I2Br− (Iδ−-Iδ+-Brδ−), whose negatively charged iodide (Iδ−) can further exchange with another lattice Br− to form the I-rich phase. Importantly, it is observed that the effectiveness of the process is dependent on the overall stability of the crystalline perovskite structure. Therefore, the bandgap instability in LMHPs is governed by two factors, i.e., the density of native defects leading to I2 production and the Br− binding strength within the crystalline unit. Eventually, this study provides rules for the design of chemical composition in LMHPs to reach their full potential for optoelectronic devices.

AB - Bandgap tunability of lead mixed halide perovskites (LMHPs) is a crucial characteristic for versatile optoelectronic applications. Nevertheless, LMHPs show the formation of iodide-rich (I-rich) phase under illumination, which destabilizes the semiconductor bandgap and impedes their exploitation. Here, it is shown that how I2, photogenerated upon charge carrier trapping at iodine interstitials in LMHPs, can promote the formation of I-rich phase. I2 can react with bromide (Br−) in the perovskite to form a trihalide ion I2Br− (Iδ−-Iδ+-Brδ−), whose negatively charged iodide (Iδ−) can further exchange with another lattice Br− to form the I-rich phase. Importantly, it is observed that the effectiveness of the process is dependent on the overall stability of the crystalline perovskite structure. Therefore, the bandgap instability in LMHPs is governed by two factors, i.e., the density of native defects leading to I2 production and the Br− binding strength within the crystalline unit. Eventually, this study provides rules for the design of chemical composition in LMHPs to reach their full potential for optoelectronic devices.

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