Persistent Spin-texture and Ferroelectric Polarization in 2D Hybrid Perovskite Benzylammonium Lead-halide

Abstract

Density functional theory calculations were performed for the electronic and the ferroelectric properties of the bulk and the monolayer benzylammonium lead-halide (BA₂PbCl₄). Our calculations indicate that both the bulk and monolayer systems display a band gap of ∼3.3 eV (HSE06+SOC) and a spontaneous polarization of ∼5.4 μC/cm². The similar physical properties of bulk and monolayer systems suggest a strong decoupling among the layers in this hybrid organic-inorganic perovskite. Both the ferroelectricity, through associated structure distortion, and the spin-orbit coupling, through splitting induced in the electronic bands, significantly influence the band gaps. Most importantly, we found for the first time in a two-dimensional hybrid organic-inorganic class of material, a peculiar spin texture topology such as a unidirectional spin-orbit field, which may lead to a protection against spin decoherence.