Two-Dimensional Boron Oxides with Dirac Loop and Strongly anisotropic Carrier Mobility

Abstract: Recently, two-dimensional boron sheets have attracted a lot of attentions owing to their structural polymorphs and outstanding properties. And, due to chemical complexity and electron deficiency of B atoms, the 2D boron sheets are easy affected by the environment. So, exploring novel 2D boron oxides gets highly needed. In this study, we theoretically explored 2D boron oxides structures and their basic properties. We found 2D boron oxides are metals or semimetals, when oxygen concentration is low. More interesting, the B6O1 exhibits Dirac Loop near the Fermi level and the maximum Fermi velocity is estimated as high as 0.61*10E6 m/s, which much close to that in graphene. In addition, when the oxygen concentration is one forth, the most stable B4O1 get a semiconductor with a direct band gap of 1.24 eV and a strong anisotropic carrier mobility. Such huge differences of carrier mobility between two directions have not been reported in other 2D materials. Besides, when oxygen concentra-tion is higher than one forth, the 2D boron sheets will get unstable based our results. We also proposed a method how to synthesize these systems. Our work provide a basic knowledge of 2D boron oxides and may lead to novel 2D boron oxides discovered. The unique electronic properties of the B6O1 and B4O1 render them promising 2D materials for applications in high-performance nanodevices.