B2N2O2: A wide-bandgap two-dimensional semiconductor featuring a zigzag nitrogen array of bonds

In this work, we apply a combination of theoretical techniques to characterize a two-dimensional material with formula B2N2O2, featuring a zigzag array of nitrogen atoms. We predict its energetic, thermal, and dynamic stability and determine its electronic properties, including band structure and mobility evaluation for a phonon-mediated mechanism. We show that the compound is a wideband-gap semiconductor, with parabolic band edges and with large electron and hole mobilities within the deformation potential approach. We ascribe this result to the existence of electronic channels defined by the zigzag array of nitrogen bonds, which define the edges of both conduction and valence bands. We also propose a mechanism to synthesize the compound based on oxygen functionalization and application of pressure. Finally, we show that the results can be generalized to represent a family of 2D compounds.

Automated summary

In this study, we characterized a two-dimensional material with the formula B2N2O2 using a combination of theoretical techniques. We predicted its energetic, thermal, and dynamic stability and determined its electronic properties. We found that the compound is a wideband-gap semiconductor and proposed a synthesis mechanism. Additionally, we demonstrated that these results can be generalized to represent a family of 2D compounds.