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

Antimony shows promise as a 2D mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading to significant changes in electronic properties. These changes are influenced by the degree of oxidation. Utilizing density-functional theory 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 heterobilayers containing both pristine and oxidized antimonene layers, aiming to understand the interplay between these materials and their collective impact on the bilayer properties. In the results, insight is provided into how the properties of antimony-based bilayer structures can be modified by adjusting stoichiometry and stacking configurations. Delving into the microscopic world of materials, in this study, a remarkable substance called antimonene-a crystal composed of a single layer of antimony atoms-is shed light on. Tweaking its composition by oxidation and altering its arrangement by stacking different layers lead to exciting changes in its properties, opening up new avenues for creating innovative materials with tailored functionalities.image (c) 2023 WILEY-VCH GmbH