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We have predicted a new phase of nitrogen with octagon structure in ourprevious study, which we referred to as octa-nitrogene (ON). In this work, wemake further investigation on its electronic structure. The phonon bandstructure has no imaginary phonon modes, which indicates that ON is dynamicallystable. Using ab initio molecular dynamic simulations, the structure is foundto stable up to 100K, and ripples that are similar to that of graphene isformed on the ON sheet. Based on DFT calculation on its band structure, singlelayer ON is a 2D large-gap semiconductor with a band gap of 4.7eV. Because ofinter-layer interaction, stackings can decrease the band gap. Biaxial tensilestrain and perpendicular electric field can greatly influence the bandstructure of ON, in which the gap decreases and eventually closes as thebiaxial tensile strain or the perpendicular electric field increases. In otherwords, both biaxial tensile strain and perpendicular electric field can drivethe insulator-to-metal transition, and thus can be used to engineer the bandgap of ON. From our results, ON has potential applications in the electronics,semiconductors, optics and spintronics, and so on.

Electronic Structure and Band Gap Engineering of Two-Dimensional Octagon-Nitrogene