秩序的障碍:在MAPbI3-Br矿中化物混合如何限制MA动态
Kostas Fykouras1, Jonathan Lahnsteiner2, Nico Leupold2
1Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente P.O. Box 217 7500 AE Enschede Netherlands m.bokdam@utwente.nl.
Journal of materials chemistry. A
|June 29, 2023
概括
我们研究了混合化物矿中的甲基 (MA) 动态,这对太阳能电池至关重要. 化物乱会影响MA离子的重定向,影响电荷载体的行为.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 太阳能光伏发电是如何实现的
背景情况:
- 混合化物矿是高效率联太阳能电池的关键.
- 了解A电离子动态对于电荷载体扩散和寿命至关重要.
- 化物障碍对甲基 (MA) 动态的影响尚不清楚.
研究的目的:
- 在混合化物矿石 (MAPbI3-xBrx) 中研究甲基 (MA) 重定向动力学.
- 为了将MA动态与化物组成和无机亚晶格障碍相关联.
- 为了阐明MA和无机格子之间的相互作用.
主要方法:
- 结合实验固态核磁共振 (NMR) 光谱 (207Pb,14N,1H DQ NMR) 和分子动力学 (MD) 模拟.
- 利用机器学习力场 (MLFF) 进行准确的MD模拟.
- 使用粉末X射线衍射 (PXRD) 进行结构特征.
主要成果:
- 化物是随机分布的,所有样本都表现出立方对称性.
- 实验性NMR数据揭示了依赖于化物组成的异型MA重定向.
- MD模拟将受限制的MA动态与Pb8I12-xBrx中的首选方向联系起来.
- 一个现象学模型将1H双极合 (MA动态) 与局部组成相关联.
结论:
- 混合化物系统中的局部静电电位变化是MA离子动态的主要驱动因素.
- 建立了对MA阴离子-无机亚晶体相互作用和不对称化物协调中的动态的基本理解.
- 这项工作提供了通过控制阴离子动态来优化矿太阳能电池性能的见解.
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