Effect of surface intrinsic defects on the structural stability and electronic properties of the all-inorganic halide perovskite CsPbI3(0 0 1) film

Improving Stability of Lead Halide Perovskite via PbF2 Layer Covering

“…More importantly, the PbF 2 layer reconstructs the XPbI 3 surface, resulting in the perovskite PbI surface transforming into the XI surface, and can effectively improve the perovskite stability. It is widely reported that the XI surface has a better structural stability than the PbI surface, − and that is consistent with our caculated conclusion. Further, in comparison with the PbI surface of the XPbI 3 slabs and the reconstruction of the XI surface of the XPbI 3 –PbF 2 heterostructures, the out-plane Pb–I bond lengths of the XPbI 3 –PbF 2 heterostructures reconstruction surfaces decrease, and the bond strengths increase significantly.…”

Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential

“…According to previous studies, [56] surface defects also significantly impact the stability of CsPbI 3 . Previous experiments show that the main crystal plane exposed by CsPbI 3 is (200), [53] so the (200) surface (equivalently, the 100 facet) was selected to construct surface defects in our study.…”

What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$

“…To assess the effects of additional point defects on the stability of CsPbI 3 perovskite surfaces, we use the Pb-poor (110) orthorhombic surface as a model system because this perovskite surface has shown high thermal stability (Section 2.3). Since the surface is dominated by Cs and I species, with theoretical support for the occurrence of vacancies of both species, 54 we look at the effect of such vacancies at 600 K, individually and when they are clustered. In the remainder of this work we refer to the Cs and I vacancies as V Cs and V I .…”