Layer-dependent spin texture and origins of Rashba splitting quenching in the 2D CsPbI3 perovskite

Abstract

The spin–orbit coupling in inorganic perovskite materials containing heavy elements causes interesting electronic characteristics such as Rashba and Dresselhaus effects. Several studies have reported significant band splitting in the presence of asymmetry, while the impacts of the external field strength, surface termination on the electronic structure still need to be resolved. In the current study, a systematic relation between the external parameters and the band splitting in CsPbI₃ slabs is clarified through first-principles calculations. Here, we examine the band splitting and spin patterns of CsPbI₃ slabs exposed to an external electric field ranging from zero to hundreds of kV cm⁻¹. Our results indicate apparent non-linear behavior of the Rashba coefficient along with a turning point for the band splitting for a definite external field. Here, the origin of this quench in the band splitting is explained in terms of spatial localization of the wave functions and clear change in their center of charge going from low to high electric fields. The findings not only explain the origin of quenching band splitting but also reveal the external field's significance in the spin texture and recombination rate of 2D perovskites. The current research outcome paves the way for atomic scale engineering of perovskite materials for a wide range of applications.