Two dimensional cubic boron nitride nanosheets converted from hexagonal boron nitride bilayers: electrical conductivity, magnetism and visible absorption properties

Abstract

The development of novel structure, fabrication methods, formation mechanisms, and versatile applicability of boron nitride (BN) nanomaterials is still one of the research hotspots. In this report, we developed a novel two dimensional cubic boron nitride nanosheets (2D c-BNNSs) based on the first principles calculations. This structure is converted from hexagonal BN (h-BN) bilayers induced by hydroxyl (OH) radical and fluoride (F) atom codoping. The geometrical, electronic, and optical properties of the novel 2D OH radical and F atom codoped c-BNNSs (OH-F-c-BNNSs) have been systematically investigated. The results reveal that the unpaired electrons appear due to the electronegativity difference between OH radical and F atoms, resulting in the excellent electrical and magnetic properties of OH-F-c-BNNSs. In addition, OH-F-c-BNNSs also exhibit a strong response to the visible light with an absorption range covering the whole visible light region. More importantly, when the doping positions of OH radical and F atom are exchanged (F-OH-c-BNNSs), the F-OH-c-BNNS will have only electrical conductivity, which will make us to regulate the intrinsic properties of c-BNNSs for different applications only by adjusting the element doping positions. This work can provide a theoretical and experimental basis/support for designing and fabricating new types of 2D c-BN nanomaterials for different applications.