Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)

Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $π$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer may result in the formation of strong chemical bonds that would compromise the electronic properties of the overlayer. In this paper we present a theoretical study, based on state-of-the-art density-functional and genetic-optimization techniques, of the electronic and structural properties of borophene grown on Al(111), with emphasis on the impact of oxygen on the strength of the coupling between substrate and overlayer. While our results confirm the formation of Al-B bonds, they also predict that oxygen doping reduces charge transfer between aluminum and borophene, thus allowing modulation of their strength and paving the way to engineering the electronic properties of 2D-supported borophene sheets for industrial applications. Our study is completed by a thorough study of the thermodynamic stability of the oxygenated borophene-Al(111) interface.