This article features the potential and examples of the comprehensive use of X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) to analyze the degradation processes in APbX₃ hybrid halide perovskites, where the X-site anion is I^– and Br^– and the A-site cation is represented by CH₃NH₃, CH(NH₂)₂, and Cs. The whole set of XPS options is used, including the measurements of survey, core levels (C 1s, N 1s, Pb 4f, I 3d and Br 3d), and valence bands spectra, which provides a complementary understanding of the electronic structure and chemical bonding of perovskites while excluding the random errors. It is found that stability of APbX₃ perovskites with respect to light soaking and heat stress is connected with the formation of PbX₂ degradation product, which can be monitored by high-energy resolved XPS Pb 4f, I 3d-spectra and valence band spectra. The obtained results are confirmed by DFT calculations of the formation energies of intrinsic PbX₂-defects. Furthermore, our results show that the resistance of hybrid lead halide perovskites to stress factors (light or heat) is gradually increased while substituting the A-site cation going from CH₃NH₃⁺ to CH(NH₂)₂⁺ and then to Cs⁺.

本文介绍了X射线光电子能谱（XPS）和密度泛函理论（DFT）全面分析A Pb X ₃杂化卤化物钙钛矿的降解过程的潜力和实例，其中X位阴离子为I ^–和Br ^–，A位阳离子由CH ₃ NH ₃，CH（NH ₂）_2表示和Cs。使用了整套XPS选项，包括测量测量，核心能级（C 1s，N 1s，Pb 4f，I 3d和Br 3d）和价带谱，这对电子结构和化学成分提供了补充性的了解。钙钛矿的结合，同时排除了随机误差。已发现，A Pb X ₃钙钛矿对光浸泡和热应力的稳定性与Pb X ₂降解产物的形成有关，可以通过高能分辨XPS Pb 4f，I 3d光谱和化合价进行监测。带谱。通过DFT计算本征Pb X ₂的形成能证实了所得结果。缺陷。此外，我们的结果表明，杂化卤化钙钛矿对应力因素（光或热）的抵抗力逐渐增加，同时取代了从CH ₃ NH ₃ ⁺到CH（NH ₂）₂ ⁺然后到Cs的A-位阳离子。⁺。