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关于CsPbBr₃金属化物矿材料光诱导相变的研究

Chenyu Cao¹, Shaoming Xue¹, Fangchao Liu¹

¹School of Space Science and Physics, Shandong University, Weihai 264209, China.

|June 12, 2023

概括

化 (CsPbBr3) 矿中的光诱导相变是由和离子之间的光生成载体运动驱动的. 这一过程增强了光吸收,对于光束约束应用至关重要.

科学领域:

材料科学材料科学材料科学
固态物理固态物理
计算化学计算化学

背景情况:

化 (CsPbBr3) 矿表现出对外部刺激敏感的正方形结构.
了解光诱导的相变是利用它们的光电子特性的关键.

研究的目的:

阐明CsPbBr3矿中光诱导相变的内部机制.
研究光生成载体在结构转变中的作用.

主要方法:

使用密度函数理论 (DFT) 模拟.
分析包括贝德电荷,电子定位函数和COHP计算.

主要成果:

从真实空间中的Br到Pb离子的光生成载体过渡驱动了相位过渡.
观察到Pb-Br键强度减弱和晶格扩张.
一个自我加速的正反循环提高了光吸收效率.

结论:

这项研究揭示了电荷载体动态在CsPbBr3相变中的关键作用.
研究结果提供了关于光束束效应和CsPbBr3在光照射下表现的见解.

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