Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise disrupt 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 could 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 an emphasis on the impact of oxygen on the strength of the coupling between the 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, thereby 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 complemented by a thorough examination of the thermodynamic stability of the oxygenated borophene-Al(111) interface.
The study explores borophene, a material with a honeycomb structure made of boron atoms, which is interesting for its potential use in electronics. This material is placed on a metal surface (in this case, aluminum) to stabilize it because borophene lacks enough electrons to maintain its structure on its own. However, there’s a catch: when borophene is attached to the metal, it might form very strong bonds with it, which could alter the properties that make borophene useful for electronic devices.
The researchers used advanced computer simulations to understand how borophene behaves when it’s grown on an aluminum surface, specifically examining how adding oxygen affects this process. Their findings confirm that borophene indeed forms bonds with aluminum (Al-B bonds). Interestingly, when oxygen is added to the mix, it alters the way electrons are shared between the borophene and the aluminum. This process, known as oxygen doping, can be used to adjust the strength of the bond between them. This flexibility is significant because it allows scientists to tailor the electronic properties of borophene for different applications.
Furthermore, the study investigated the stability of this combination of borophene, aluminum, and oxygen, which is crucial for ensuring its durability under real-world conditions. In essence, the research provides insights into how to control the electronic characteristics of borophene when it’s used with metals, opening up possibilities for its industrial applications.
