卤化物
离子键合
材料科学
钙钛矿(结构)
化学物理
离子电导率
无机化学
化学
电子结构
物理化学
密度泛函理论
离子半径
离子
热力学
化学工程
作者
Fatemeh Haddadi Barzoki,Markus Griesbach,Anna Köhler,Helen Grüninger
出处
期刊:ACS energy letters
[American Chemical Society]
日期:2026-02-12
卷期号:11 (3): 2829-2840
被引量:1
标识
DOI:10.1021/acsenergylett.5c04123
摘要
High Resolution Image Download MS PowerPoint Slide Mixed halide perovskites often undergo reversible phase segregation under illumination, yet the exact underlying mechanism and the material properties affecting this process remain unclear. By combining time-resolved photoluminescence (TRPL) with in situ X-ray diffraction (XRD) under illumination, we show that segregation kinetics and the thermodynamic limit of segregation under illumination in MAPbI 1.5 Br 1.5 are not intrinsically linked. The segregation rate increases linearly with the defect density inferred from TRPL. In contrast, the equilibrium extent of segregation is independent of defect density but instead decreases with reducing crystallite size down to a critical, finite-size threshold of ∼40 nm, below which segregation is suppressed. Defect passivation using the ionic liquid BMIMBF 4 slows the segregation kinetics but does not affect equilibrium limits. These findings establish crystallite size as a thermodynamic constraint and defects as kinetic mediators, outlining considerations for designing photostable mixed halide perovskites.
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