在α,γ和δ-CsPbII上的内在缺陷
Na Wang1,2, Yaqiong Wu1,2
1Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China. nawang@ustb.edu.cn.
Physical chemistry chemical physics : PCCP
|June 6, 2023
概括
化 (CsPbI3) 是一个有前途的太阳能材料,但在潮湿的环境下会降解. 表面缺陷影响了这种相位过渡,像VPb和VI这样的特定缺陷影响了CsPbI3的稳定性.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 太阳能光伏发电是如何实现的
背景情况:
- 完全无机化物矿,特别是CsPbI3,显示出太阳能光伏应用的潜力.
- 在环境条件下,特别是湿度下,CsPbI3经历有害的相位过渡 (α到 γ到 δ),限制其稳定性.
- 表面内在缺陷对于调解这些相位过渡至关重要.
研究的目的:
- 调查内部缺陷在α,γ和δ-CsPbI3相的 (001) 表面上的作用.
- 了解表面缺陷形成能量如何与相位稳定性相关,特别是在潮湿的条件下.
- 为提高CsPbI3矿的稳定性提供理论指导.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算.
- 对α,γ和δ-CsPbI3 (001) 表面的内在点缺陷 (空隙和间隙) 的分析.
- 对不同阶段和不同表面的各种缺陷类型的缺陷形成能量的计算.
主要成果:
- 表面上的缺陷形成能量通常与散装值相似,除了VPb和VI.
- 在α-CsPbI3 (001) 表面上增加了VPb和VI形成能量,在γ-CsPbI3 (001) 表面上增加了VPb,这是由于表面松和Pb-I八面体扭曲.
- 间位缺陷在α-CsPbI3 (001) 表面表现出最低的形成能量,而VCs空缺在所有相中始终是最低的,这表明Cs离子的移动性.
结论:
- 表面松和Pb-I八面体扭曲显著影响缺陷能量和表面稳定性.
- 离子的高流动性 (低VCs形成能量) 是CsPbI3相位过渡行为的一个关键因素.
- 了解这些表面缺陷特性,为改善用于太阳能应用的所有无机化矿的环境稳定性提供了一条途径.
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