Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells

Nengxu Li, Shuxia Tao, Yihua Chen, Xiuxiu Niu, Chidozie K. Onwudinanti, Chen Hu, Zhiwen Qiu, Ziqi Xu, Guanhaojie Zheng, Ligang Wang, Yu Zhang, Liang Li, Huifen Liu, Yingzhuo Lun, Jiawang Hong, Xueyun Wang, Yuquan Liu, Haipeng Xie, Yongli Gao, Yang Bai & 4 others Shihe Yang, Geert Brocks, Qi Chen, Huanping Zhou

Research output: Contribution to journalArticleAcademicpeer-review

34 Citations (Scopus)

Abstract

Defects play an important role in the degradation processes of hybrid halide perovskite absorbers, impeding their application for solar cells. Among all defects, halide anion and organic cation vacancies are ubiquitous, promoting ion diffusion and leading to thin-film decomposition at surfaces and grain boundaries. Here, we employ fluoride to simultaneously passivate both anion and cation vacancies, by taking advantage of the extremely high electronegativity of fluoride. We obtain a power conversion efficiency of 21.46% (and a certified 21.3%-efficient cell) in a device based on the caesium, methylammonium (MA) and formamidinium (FA) triple-cation perovskite (Cs 0.05 FA 0.54 MA 0.41 )Pb(I 0.98 Br 0.02 ) 3 treated with sodium fluoride. The device retains 90% of its original power conversion efficiency after 1,000 h of operation at the maximum power point. With the help of first-principles density functional theory calculations, we argue that the fluoride ions suppress the formation of halide anion and organic cation vacancies, through a unique strengthening of the chemical bonds with the surrounding lead and organic cations.

Original languageEnglish
Pages (from-to)408-415
Number of pages8
JournalNature energy
Volume4
Issue number5
DOIs
Publication statusPublished - 1 May 2019

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Fluorides
Anions
Cations
Negative ions
Positive ions
Vacancies
Perovskite
Conversion efficiency
Ions
Sodium Fluoride
Electronegativity
Defects
Cesium
Chemical bonds
Density functional theory
Solar cells
Grain boundaries
Lead
Sodium
Perovskite solar cells

Cite this

Li, Nengxu ; Tao, Shuxia ; Chen, Yihua ; Niu, Xiuxiu ; Onwudinanti, Chidozie K. ; Hu, Chen ; Qiu, Zhiwen ; Xu, Ziqi ; Zheng, Guanhaojie ; Wang, Ligang ; Zhang, Yu ; Li, Liang ; Liu, Huifen ; Lun, Yingzhuo ; Hong, Jiawang ; Wang, Xueyun ; Liu, Yuquan ; Xie, Haipeng ; Gao, Yongli ; Bai, Yang ; Yang, Shihe ; Brocks, Geert ; Chen, Qi ; Zhou, Huanping. / Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells. In: Nature energy. 2019 ; Vol. 4, No. 5. pp. 408-415.
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abstract = "Defects play an important role in the degradation processes of hybrid halide perovskite absorbers, impeding their application for solar cells. Among all defects, halide anion and organic cation vacancies are ubiquitous, promoting ion diffusion and leading to thin-film decomposition at surfaces and grain boundaries. Here, we employ fluoride to simultaneously passivate both anion and cation vacancies, by taking advantage of the extremely high electronegativity of fluoride. We obtain a power conversion efficiency of 21.46{\%} (and a certified 21.3{\%}-efficient cell) in a device based on the caesium, methylammonium (MA) and formamidinium (FA) triple-cation perovskite (Cs 0.05 FA 0.54 MA 0.41 )Pb(I 0.98 Br 0.02 ) 3 treated with sodium fluoride. The device retains 90{\%} of its original power conversion efficiency after 1,000 h of operation at the maximum power point. With the help of first-principles density functional theory calculations, we argue that the fluoride ions suppress the formation of halide anion and organic cation vacancies, through a unique strengthening of the chemical bonds with the surrounding lead and organic cations.",
author = "Nengxu Li and Shuxia Tao and Yihua Chen and Xiuxiu Niu and Onwudinanti, {Chidozie K.} and Chen Hu and Zhiwen Qiu and Ziqi Xu and Guanhaojie Zheng and Ligang Wang and Yu Zhang and Liang Li and Huifen Liu and Yingzhuo Lun and Jiawang Hong and Xueyun Wang and Yuquan Liu and Haipeng Xie and Yongli Gao and Yang Bai and Shihe Yang and Geert Brocks and Qi Chen and Huanping Zhou",
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Li, N, Tao, S, Chen, Y, Niu, X, Onwudinanti, CK, Hu, C, Qiu, Z, Xu, Z, Zheng, G, Wang, L, Zhang, Y, Li, L, Liu, H, Lun, Y, Hong, J, Wang, X, Liu, Y, Xie, H, Gao, Y, Bai, Y, Yang, S, Brocks, G, Chen, Q & Zhou, H 2019, 'Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells' Nature energy, vol. 4, no. 5, pp. 408-415. https://doi.org/10.1038/s41560-019-0382-6

Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells. / Li, Nengxu; Tao, Shuxia; Chen, Yihua; Niu, Xiuxiu; Onwudinanti, Chidozie K.; Hu, Chen; Qiu, Zhiwen; Xu, Ziqi; Zheng, Guanhaojie; Wang, Ligang; Zhang, Yu; Li, Liang; Liu, Huifen; Lun, Yingzhuo; Hong, Jiawang; Wang, Xueyun; Liu, Yuquan; Xie, Haipeng; Gao, Yongli; Bai, Yang; Yang, Shihe; Brocks, Geert; Chen, Qi; Zhou, Huanping.

In: Nature energy, Vol. 4, No. 5, 01.05.2019, p. 408-415.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells

AU - Li, Nengxu

AU - Tao, Shuxia

AU - Chen, Yihua

AU - Niu, Xiuxiu

AU - Onwudinanti, Chidozie K.

AU - Hu, Chen

AU - Qiu, Zhiwen

AU - Xu, Ziqi

AU - Zheng, Guanhaojie

AU - Wang, Ligang

AU - Zhang, Yu

AU - Li, Liang

AU - Liu, Huifen

AU - Lun, Yingzhuo

AU - Hong, Jiawang

AU - Wang, Xueyun

AU - Liu, Yuquan

AU - Xie, Haipeng

AU - Gao, Yongli

AU - Bai, Yang

AU - Yang, Shihe

AU - Brocks, Geert

AU - Chen, Qi

AU - Zhou, Huanping

PY - 2019/5/1

Y1 - 2019/5/1

N2 - Defects play an important role in the degradation processes of hybrid halide perovskite absorbers, impeding their application for solar cells. Among all defects, halide anion and organic cation vacancies are ubiquitous, promoting ion diffusion and leading to thin-film decomposition at surfaces and grain boundaries. Here, we employ fluoride to simultaneously passivate both anion and cation vacancies, by taking advantage of the extremely high electronegativity of fluoride. We obtain a power conversion efficiency of 21.46% (and a certified 21.3%-efficient cell) in a device based on the caesium, methylammonium (MA) and formamidinium (FA) triple-cation perovskite (Cs 0.05 FA 0.54 MA 0.41 )Pb(I 0.98 Br 0.02 ) 3 treated with sodium fluoride. The device retains 90% of its original power conversion efficiency after 1,000 h of operation at the maximum power point. With the help of first-principles density functional theory calculations, we argue that the fluoride ions suppress the formation of halide anion and organic cation vacancies, through a unique strengthening of the chemical bonds with the surrounding lead and organic cations.

AB - Defects play an important role in the degradation processes of hybrid halide perovskite absorbers, impeding their application for solar cells. Among all defects, halide anion and organic cation vacancies are ubiquitous, promoting ion diffusion and leading to thin-film decomposition at surfaces and grain boundaries. Here, we employ fluoride to simultaneously passivate both anion and cation vacancies, by taking advantage of the extremely high electronegativity of fluoride. We obtain a power conversion efficiency of 21.46% (and a certified 21.3%-efficient cell) in a device based on the caesium, methylammonium (MA) and formamidinium (FA) triple-cation perovskite (Cs 0.05 FA 0.54 MA 0.41 )Pb(I 0.98 Br 0.02 ) 3 treated with sodium fluoride. The device retains 90% of its original power conversion efficiency after 1,000 h of operation at the maximum power point. With the help of first-principles density functional theory calculations, we argue that the fluoride ions suppress the formation of halide anion and organic cation vacancies, through a unique strengthening of the chemical bonds with the surrounding lead and organic cations.

U2 - 10.1038/s41560-019-0382-6

DO - 10.1038/s41560-019-0382-6

M3 - Article

VL - 4

SP - 408

EP - 415

JO - Nature energy

JF - Nature energy

SN - 2058-7546

IS - 5

ER -