Intrinsic Ferroelectric Quantum Spin Hall Insulator in Monolayer Na3Bi with Surface Trimerization

J Phys Chem Lett. 2022 Dec 8;13(48):11059-11064. doi: 10.1021/acs.jpclett.2c03270. Epub 2022 Nov 23.

Abstract

Two-dimensional (2D) ferroelectric quantum spin Hall (FEQSH) insulator, which features coexisting ferroelectric and topologically insulating orders in two-dimension, is generally considered available only in engineered 2D systems. This is detrimental to the synthesis and application of next generation nonvolatile functional candidates. Therefore, exploring the intrinsic 2D FEQSH insulator is crucial. Here, by means of first-principles, we report a long-thought intrinsic 2D FEQSH insulator in monolayer Na3Bi with surface trimerization. The material harbors merits including large ferroelectric polarization, sizable nontrivial band gap, and low switching barrier, which are particularly beneficial for the detection and observation of ferroelectric topologically insulating states. Also, it is capable of nonvolatile switching of nontrivial spin textures via inherent ferroelectricity. The fantastic combination of excellent ferroelectric and topological phases in intrinsic the Na3Bi monolayer serves as an alluring platform for accelerating both scientific discoveries and innovative applications.