Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers

TL;DR

This study uses DFT calculations to explore how oxidation, stacking, and strain influence the electronic properties of antimony oxide bilayers, revealing potential for property tuning in 2D materials.

Contribution

It provides the first detailed analysis of stable configurations and electronic properties of antimony oxide bilayers, including heterostructures with pristine layers.

Findings

Oxidation significantly alters electronic properties.

Stacking arrangements impact physical characteristics.

Stoichiometry and stacking can tune bilayer properties.

Abstract

Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in electronic properties. These changes are influenced by the degree of oxidation. Utilizing Density Functional Theory (DFT) calculations, stable configurations of bilayer antimony oxide and their corresponding electronic properties are studied. Additionally, different stacking arrangements and their effects on the physical properties of the materials are investigated. Furthermore, the analysis encompasses strain-free hetero-bilayers containing both pristine and oxidized antimonene layers, aiming to understand the interplay between these materials and their collective impact on the bilayer properties. Our results provide insight into how the properties of antimony-based bilayer structures can be modified by adjusting stoichiometry and stacking configurations.