Which one is more favorable in halide perovskites, A-site migration or X-site?

Halide perovskites have emerged as promising materials in the field of optoelectronics, offering significant advantages over traditional semiconductors. Their structural versatility and remarkable optoelectronic properties have generated widespread interest for applications spanning from photovoltaics to light-emitting devices. However, the issue of fast ion migration in the materials, inducing operational instability problem, has not been well understood yet. Herein, we investigated degree of ease and pathways of ion migration in CsPbBr3 using density functional theory calculations, examining both defect formation energies and migration barriers. Our findings indicate that Cs and Br are the most diffusing ions with the assistance of corresponding vacancies (VCs and VBr) under various phases, exhibiting different activation energies. The Fermi level influences both defect formation energies and migration barriers, thereby changing the migration activation energies. Nonetheless, whether it changes the predominant migrating ion species depends on the phase. Our study elucidates the ongoing debate about the dominant transporting species between A-site vs X-site ions proposed by different research groups, providing valuable insights into identifying ways of mitigating the ion migration effect and improving perovskite-based devices.

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Publication Details

Journal
Applied Physics Letters
Published
2025-04-01
DOI
https://doi.org/10.1063/5.0256265
Citations
4
Primary Topic
Perovskite Materials and Applications
Type
article
Field-Weighted Citation Impact
2.92

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article

Which one is more favorable in halide perovskites, A-site migration or X-site?

Junmin Xia, Shufen Chen, Kai‐Wei Chang, Mingran Kong et al.
4 citations
Applied Physics Letters
Perovskite Materials and Applications
2.92
article

Which one is more favorable in halide perovskites, A-site migration or X-site?

Junmin Xia, Shufen Chen, Kai‐Wei Chang, Mingran Kong, Jizhong Song, Yangzhi Ma, Yongqing Cai, Wei Shen, Bing Yang, Shalong Wang, Bo Cai, Yi Liu, Lihui Liu, Leimeng Xu, Ziyi Wang, H.-C. Hong, Kun Cao
article en
4 citations

Abstract

Halide perovskites have emerged as promising materials in the field of optoelectronics, offering significant advantages over traditional semiconductors. Their structural versatility and remarkable optoelectronic properties have generated widespread interest for applications spanning from photovoltaics to light-emitting devices. However, the issue of fast ion migration in the materials, inducing operational instability problem, has not been well understood yet. Herein, we investigated degree of ease and pathways of ion migration in CsPbBr3 using density functional theory calculations, examining both defect formation energies and migration barriers. Our findings indicate that Cs and Br are the most diffusing ions with the assistance of corresponding vacancies (VCs and VBr) under various phases, exhibiting different activation energies. The Fermi level influences both defect formation energies and migration barriers, thereby changing the migration activation energies. Nonetheless, whether it changes the predominant migrating ion species depends on the phase. Our study elucidates the ongoing debate about the dominant transporting species between A-site vs X-site ions proposed by different research groups, providing valuable insights into identifying ways of mitigating the ion migration effect and improving perovskite-based devices.

Applied Physics LettersVol. 126(14)
University of Macau (MO), University of Cambridge (GB), Zhengzhou University (CN), Nanjing University of Posts and Telecommunications (CN)
Synergetic Innovation Center for Organic Electronics and Information Displays, National Natural Science Foundation of China, China Scholarship Council, Natural Science Foundation of Jiangsu Province, Priority Academic Program Development of Jiangsu Higher Education Institutions, Science and Technology Support Program of Jiangsu Province
Openalex Percentile: Top 10%
Perovskite Materials and Applications
2.92
DOISourceOpenAlex
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