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arXiv · 2005.01675

Roles of Nitrogen Substitution and Surface Reconstruction on StabilizingNon-passivated Single-layer Diamond

T. Pakornchote·A. Ektarawong·W. Busayaporn·U. Pinsook·T. Bovornratanaraks
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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 $π$ 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.

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T. Pakornchote, A. Ektarawong, W. Busayaporn, U. Pinsook, T. Bovornratanaraks. 2020-05-04. Roles of Nitrogen Substitution and Surface Reconstruction on StabilizingNon-passivated Single-layer Diamond. https://doi.org/10.1103/physrevb.102.075418

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