Data-Driven Controlled Synthesis of Oriented Quasi-Spherical CsPbBr3 Perovskite Materials.
Data-Driven Controlled Synthesis of Oriented Quasi-Spherical CsPbBr3 Perovskite Materials.
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数据驱动的定向准球形 CsPbBr3 钙钛矿材料的受控合成。
DOI：
10.1002/anie.202319480
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发表时间：
2024
期刊：
影响因子：
--
通讯作者：
Liu S
中科院分区：
文献类型：
--
作者：
Liu S
卤化铅钙钛矿晶体的受控合成具有挑战性，但也很有吸引力，因为晶体结构和生长条件在调节其性能方面发挥着关键作用。本研究介绍了定向准球形CsPbBr3的可控合成的数据驱动策略，同时对合成机理进行了研究。采用23种可能的配体对CsPbBr3晶体进行了紫外光照射下吸收光谱和颜色的高通量快速表征。通过对100多篇相关出版物的统计分析，确定了吸收光谱斜率（400 nm和450 nm处的吸光度差除以50 nm波长间隔）与晶体尺寸之间的联系。 通过大数据分析和机器学习，研究了688个吸收光谱和652个色值，揭示了合成参数与性能之间的相关性。非原位表征证实了使用聚乙烯吡咯烷酮和Acacia成功合成了取向的准球形CsPbBr 3钙钛矿。密度泛函理论计算强调了Acacia在CsPbBr 3的（110）面上的强吸附。用这些数据驱动策略制备的取向准球形钙钛矿的光学性质显著改善。这项研究表明，数据驱动的控制合成有助于形貌控制的钙钛矿具有优异的光学性能。
Controlled synthesis of lead‐halide perovskite crystals is challenging yet attractive because of the pivotal role played by the crystal structure and growth conditions in regulating their properties. This study introduces data‐driven strategies for the controlled synthesis of oriented quasi‐spherical CsPbBr3, alongside an investigation into the synthesis mechanism. High‐throughput rapid characterization of absorption spectra and color under ultraviolet illumination was conducted using 23 possible ligands for the synthesis of CsPbBr3crystals. The links between the absorption spectra slope (difference in the absorbance at 400 nm and 450 nm divided by a wavelength interval of 50 nm) and crystal size were determined through statistical analysis of more than 100 related publications. Big data analysis and machine learning were employed to investigate a total of 688 absorption spectra and 652 color values, revealing correlations between synthesis parameters and properties. Ex situ characterization confirmed successful synthesis of oriented quasi‐spherical CsPbBr3perovskites using polyvinylpyrrolidone and Acacia. Density functional theory calculations highlighted strong adsorption of Acacia on the (110) facet of CsPbBr3. Optical properties of the oriented quasi‐spherical perovskites prepared with these data‐driven strategies were significantly improved. This study demonstrates that data‐driven controlled synthesis facilitates morphology‐controlled perovskites with excellent optical properties.