Roles of nitrogen substitution and surface reconstruction in stabilizing nonpassivated single-layer diamond

Abstract

Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface reconstruction forming Pandey $\pi$ chain structure and has an antiferromagnetic property. Half N substitution in diamane, vertically stacking as NCCN can be stable and prevails the diamane form. Its elastic constants yield high values, for example, its $C_{11}$ is as twice as diamond and its $C_{33}$ is only 21\% lower than diamond. The NCCN phase is a metastable phase at 10 GPa compared with other layered carbon nitride phases showing the possible pathway to be created.