Insights into the physics of interaction between borophene and O2-first-principles investigation

• Published in: Computational materials science 2017-12, Vol.140, p.261-266
• Main Authors: Luo, W.W., Liu, G., Xu, Z.H., Zhou, Z.Y., Wang, X., Ouyang, C.Y., Liu, S.Q.
• Format: Article
• Language: English
• Subjects: Borophene; First-principles; Oxygen adsorption; Stability
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.09.006

[Display omitted] •The adsorption and dissociation behavior of O2 on borophene sheets are revealed.•Our results are found to be partly in accordance with experimental results.•The migration pathways of O atom on β12 and χ3 borophene sheets are discussed. The oxygen adsorption and dissociation on two types of free-standing borophene (β12 and χ3 phases) are studied through first-principles calculations. We find that oxygen molecule can be spontaneously and chemically adsorbed on free-standing borophene to lower the energy of the system. However, in contrast with the exceedingly unstable silicene in ambient conditions, β12 and χ3 borophene are relatively inactive due to an energy barrier for O2 dissociation of about 0.36eV in β12 phase and 0.39eV in χ3 phase, partly implying its chemical stability in oxygen. Moreover, the migration and desorption of O2-dissociation-induced O atoms at room temperature are very difficult due to the strong BO bonding in the O-adsorbed borophene, which is in favor of forming boron oxides ultimately. Our results reveal the interaction between borophene and O2 and suggest the enhanced stability of β12 and χ3 borophene in oxygen compared with silicene.