Switchable out-of-plane polarization in two-dimensional LiAlTe$_2$

TL;DR

This paper reports the computational discovery of a new 2D phase of LiAlTe2 with switchable out-of-plane polarization, enabling potential applications in phase change memory devices.

Contribution

The study introduces a novel 2D LiAlTe2 phase with switchable vertical polarization, identified through structure prediction combining swarm intelligence and first-principles calculations.

Findings

Discovered a new 2D LiAlTe2 phase with switchable out-of-plane polarization.

Demonstrated reversible polarization switching via Li atom movement.

Showed tunability of the energy profile by electric field and strain.

Abstract

Covalent-polar semiconductors that show intrinsic two-dimensional (2D) vertical polarization present new device opportunities. These materials differ from ordinary ferroelectrics in that they are able to maintain polarization normal to a surface even with an unscreened depolarization field. Identifying phases that exhibit intrinsic 2D vertical polarization is an ongoing challenge. Here we report via computational material design the discovery of a new promising phase, specifically 2D LiAlTe$_2$. The design idea is developed from the physical understanding of three-dimensional hyperferroelectric covalent polar semiconductors. We used the structure determination method combining swarm intelligence algorithm and first-principles calculations to identify energetically stable structures. In addition to the expected layered version of bulk LiAlTe$_2$, $\beta$-LiAlTe$_2$, we find a novel 2D structure, $\gamma$-LiAlTe$_2$. In this phase, the vertical dipole can be switched between 0.07 and -0.11 e$\cdot$angstrom. This switching is triggered by the movement of Li atom between two local energy minima. The associated asymmetric double-well energy profile can be continuously tuned by the applied electric field as well as strain. There is, therefore, a reversible transition between two polar states. This discovered off-plane switchability provides an opportunity for the 2D $\gamma$-LiAlTe$_2$ based interfacial phase change memory device for example by growing $\gamma$-LiAlTe$_2$/GeTe heterostructures.