The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective

Abstract

Two-dimensional (2D) metal oxides have broad prospective applications in the fields of catalysis, electronic devices, sensors, and detectors. However, non-van der Waals 2D metal oxides have rarely been studied because they are hard to peel off or synthesize. In this work, taking alumina (Al2O3) as a typical representative of 2D boron group oxides, the structural stability and electrical properties of 2D Al2O3 are investigated through first-principles calculations. The thinnest Al2O3 structure is a bilayer, and the band gap of Al2O3 is found to decrease with decreasing layer thickness because of the giant surface reconstruction. The band gap of bilayer X2O3 (X = Al, Ga, and In) decreases with increasing atomic radius. Our findings provide theoretical support for the preparation of non-van der Waals 2D boron group oxide semiconductors.

Keywords

• boron group oxides
• non-van der Waals material
• first-principles calculation