通过化物空隙的氧化状态对矿中电荷重组的控制
Wei Li1, Yi-Yang Sun2, Linqiu Li3
1College of Science , Hunan Agricultural University , Changsha 410128 , People's Republic of China.
Journal of the American Chemical Society
|October 27, 2018
概括
控制矿太阳能电池中的电荷重组是关键. 模拟显示减少空位会极大地加快电荷损失,而中性或离子空位则会损害设备的性能.
科学领域:
- 材料科学
- 固态物理
- 计算化学
背景情况:
- 矿太阳能电池是一个有前途的光伏设备.
- 控制电荷重组对于提高它们的效率至关重要.
- 了解缺陷行为,特别是素空缺,至关重要.
研究的目的:
- 研究空电荷状态对矿太阳能电池电荷重组的影响.
- 在减少空位时阐明电荷载体捕获和放松的机制.
- 为设计基于矿的高性能设备提供见解.
主要方法:
- 开始时使用了非adiabatic分子动力学模拟.
- 这项研究重点是甲基化 (MAPbI3) 矿.
- 分析电荷重组率和缺陷诱导的捕获机制.
主要成果:
- 电荷重组对空电荷状态非常敏感.
- 单个和双重减少的空位显著加快了电荷损失 (高达50倍).
- 减少空隙形成深度和浅孔陷,涉及格子重新排列和Pb-Pb二元体的形成.
结论:
- 离子空缺可以通过增加电荷载体度而对寿命产生较小影响.
- 由于加快的电荷损失,必须避免中性和阴离空位.
- 对于有效的光催化,光伏和光电子设备来说,详细了解捕获机制至关重要.
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