论文标题
钙钛矿太阳能电池材料的保护性涂料界面：第一原理研究
Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study
论文作者
论文摘要
保护卤化物钙钛矿对于基于新兴钙钛矿的光电技术的性能和稳定性很重要。在这项工作中，我们研究了CSPBI3Perovskite的潜在无机保护材料ZnO，Srzro3和Zro2。使用贝叶斯优化确定了最佳接口注册表。然后，我们使用半局部密度功能理论（DFT）来确定每种涂层材料的界面的原子结构，并具有清洁的CSI终止表面和三个带有添加的PBI2和CSI复合物的重建表面模型。对于最终结构，我们探索与混合DFT计算的界面处的级别对齐。我们对涂层覆盖界面的水平对齐的分析显示，没有有害的中间隙状态，而是依赖底物的价值和导带的偏移。尽管ZnO和SRZRO3ACT作为CSPBI3上的绝缘子，但ZRO2可能适合具有右接口工程的电子传输层。
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semi-local density-functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states, but substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3act as insulators on CsPbI3, ZrO2 might be suitable as electron transport layer with the right interface engineering.
