Quantitative analysis of light-induced ion segregation in mixed-halide perovskites.

IF 2.8 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2026-05-20 eCollection Date: 2026-06-01 DOI:10.1107/S1600576726002475

Petr Machovec, Lukáš Horák, Milan Dopita, Neda Neykova, Lucie Landová, Jakub Holovský, Václav Holý

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Abstract

Mixed-halide perovskites (MHPs) offer good band-gap tunability via stoichiometry changes, and such tunability is an essential property for the creation of multijunction solar cells. However, under illumination halide ions in MHPs segregate and create I- and Br-rich regions, which decrease the efficiency of potential solar cells. In this work, a method for a detailed investigation of the distribution of halide ions within an MHP during and after illumination is introduced. Calculations of the strain field created by the halide segregation were performed, and the obtained local displacement of atoms was used to calculate the X-ray diffuse scattering. By fitting the experimental data measured on a thin polycrystalline layer of FA_0.83Cs_0.17Pb(I_0.6Br_0.4)₃ (where FA stands for formamidinium), the distribution of Br^- and I^- ions within an illuminated MHP was determined and the subsequent relaxation process of the segregation in the dark was tracked. The creation of highly Br-rich regions within a slightly I-rich volume during illumination was observed.

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混合卤化物钙钛矿中光致离子偏析的定量分析。

混合卤化物钙钛矿（MHPs）通过化学计量变化提供了良好的带隙可调性，这种可调性是制造多结太阳能电池的基本特性。然而，在光照下，MHPs中的卤化物离子分离并产生富I和富br区域，这降低了潜在太阳能电池的效率。在这项工作中，介绍了一种详细研究MHP在照明期间和之后卤化物离子分布的方法。计算了卤化物偏析产生的应变场，并利用得到的局部原子位移计算了x射线的漫射散射。通过拟合在FA0.83Cs0.17Pb(I0.6Br0.4)3 （FA代表甲酰胺）薄多晶层上测量的实验数据，确定了光照下MHP内Br-和I-离子的分布，并跟踪了随后在黑暗中偏析的弛豫过程。在光照期间，观察到在稍微富i的体积内产生高富br区域。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.