Probing borophene oxidation at the atomic scale

Abstract

Two-dimensional boron (i.e. borophene) holds promise for a variety of emerging nanoelectronic and quantum technologies. Since borophene is synthesized under ultrahigh vacuum (UHV) conditions, it is critical that the chemical stability and structural integrity of borophene in oxidizing environments are understood for practical borophene-based applications. In this work, we assess the mechanism of borophene oxidation upon controlled exposure to air and molecular oxygen in UHV via scanning tunneling microscopy andspectroscopy, x-ray photoelectron spectroscopy, and density functional theory calculations. While borophene catastrophically degrades almost instantaneously upon exposure to air, borophene undergoes considerably more controlled oxidation when exposed to molecular oxygen in UHV. In particular, UHV molecular oxygen dosing results in single-atom covalent modification of the borophene basal plane in addition to disordered borophene edge oxidation that shows altered electronic characteristics. By comparing these experimental observations with density functional theory calculations, further atomistic insight is gained including pathways for molecular oxygen dissociation, surface diffusion, and chemisorption to borophene. Overall, this study provides an atomic-scale perspective of borophene oxidation that will inform ongoing efforts to passivate and utilize borophene in ambient conditions.