A first-principles study of nitrogene with monovacancy and light-atom substituted doping

Area of Science:

• Materials Science
• Condensed Matter Physics
• 2D Materials

Background:

• Recent studies highlight the stability of group V monolayers, specifically nitrogene, in a buckled honeycomb structure.
• Nitrogene is predicted to be a nonmagnetic, wide band gap semiconductor.

Purpose of the Study:

• Investigate three allotropes of nitrogen single layers.
• Determine the most energetically favorable structure.
• Study the effects of monovacancy and heterogeneous atom doping on b-N's geometrical and electronic properties.

Main Methods:

• First-principles calculations.
• Energetic stability analysis of nitrogen allotropes.
• Electronic structure calculations for pristine and doped b-N.

Main Results:

• Buckled honeycomb structure (b-N) identified as the most stable nitrogen allotrope.
• Monovacancy in b-N induces polarization stability and a local magnetic moment of 3.0 μB.
• Heterogeneous atom doping (C, Si, O) results in spin-polarized stability with ~1.0 μB magnetic moment per atom.
• Doping with an odd number of carbon atoms in a hexagonal ring leads to magnetic stability.

Conclusions:

• The buckled honeycomb structure of nitrogene is energetically favorable.
• Defects and doping can controllably introduce magnetism into nitrogene.
• These findings suggest potential applications for nitrogene in spintronics and other advanced electronic devices.