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压缩通过稳定矿颗粒边界结构来消除电荷陷:使用机器学习的ab initio分析力场
Dongyu Liu1, Yifan Wu2, Mikhail R Samatov1
1HSE University, 101000 Moscow, Russia.
Chemistry of materials : a publication of the American Chemical Society
|April 1, 2024
概括
压缩应变稳定矿颗粒边界 (GB),抑制波动并消除陷状态. 这种对CsPbBr3 GBs应变效应的原子学理解阐明了矿太阳能电池中的实验冲突.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学的计算化学
背景情况:
- 颗粒边界 (GBs) 极大地影响矿的光电子特性.
- 应变工程提供了一种新的方法来调整矿太阳能电池的性能.
- 对GBs的原子学理解对于推进矿技术至关重要.
研究的目的:
- 理论上研究轴向应变对CsPbBr3粒边界特性的影响.
- 阐明应变影响GB结构和电子行为的机制.
- 为了解决有关矿GBs的实验差异提供见解.
主要方法:
- 为 CsPbBr3.3 开发一个机器学习力场.
- 在不同的轴应变下模拟GB模型的初始计算.
- 纳秒时间尺度分析GB结构和电子动态.
主要成果:
- 压缩应变可以显著减少GBs的结构波动.
- 消除压缩下大规模扭曲引起的陷状态.
- 在压力应变下GB无形化导致非单调的电子结构变化.
- 应变对GB电子性能的影响是复杂的和非单调的.
结论:
- 轴应变,特别是压缩,可以有效地抑制矿粒边界的有害影响.
- 该研究提供了一个理论框架,通过应变工程来理解和控制GB特性.
- 这些发现有助于解决矿太阳能电池中相互矛盾的实验观测.
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