Unravelling the band splitting origin in bulk and 2D distorted α-CsPbI3 perovskite

Abstract

Organic–inorganic hybrid perovskites have demonstrated versatile functionalities for optoelectronic, spintronic, and other applications. This Research focuses on the impact of structural distortion on band splitting and spintronic properties of bulk and 2D α-CsPbI₃ for the first time. CsI- and PbI₂-slabs were considered to reveal the role of surface termination on band splitting. It was shown that displacements in different site symmetries can lead to various band splittings. Finally, to adjust the band splitting, the external field was considered. The results unravel the polarization compensation owing to the distortion.