2021/12/10 by Junlei Zhao, Xinyu Wang, Zhao, Junlei +7
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Acoustic Wave Resonator Technologies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Ga2O3 and related materials #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2112.05569
11 page, 6 figures
arxiv created 2021/12/10 · openalex publication_date 2021/12/10 · arxiv updated 2021/12/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane ferroelectricity have attracted substantial attentions. In this work, the structural, electronic and optical properties of 2D ferroelectric Ga2O3 bilayer system are systematically studied using ab-initio computational method. Intrinsic dipoles of the two freestanding monolayers lead to three distinct dipole models (one ferroelectric and two antiferroelectric models). The stable stacking configurations of ferroelectric and antiferroelectric dipole models can be transferred with polarization reversal transition of the monolayers without additional operation. Interlayer perturbation effects combined with biaxial-strain engineering lead to high tunablility of the electronic and optical properties of the bilayer systems. Surprisingly, the results reveal a phase transition from vdW to ionic interlayer interaction induced by in-plane biaxial tensile strain. Detailed analyses suggest a transition mechanism based on the ionic bonding nature of the Ga2O3 system, involving interlayer rearrangement of anions to compensate the symmetry breaking of the heavily distorted ionic folding configurations. These insights can open new prospects for future experimental synthesis, characterization and application of 2D Ga2O3 atomic-thin layered systems.