First principles investigation of nitrogenated holey graphene

TL;DR

This study uses first principles calculations to explore the structural, electronic, and defect properties of nitrogenated holey graphene, revealing stable stacking configurations, strain effects on band gaps, and defect formation mechanisms.

Contribution

It provides the first detailed investigation of stacking orders, defect properties, and their impact on electronic characteristics of nitrogenated holey graphene.

Findings

Identified the most stable stacking structure of NHG.

Analyzed the effects of strain on band gaps and bonds.

Evaluated formation energies and transition levels of native defects.

Abstract

Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties of NHG are first investigated. We obtain the most stable stacking structure. Then, the band structures for bulk and multilayer NHG are studied. Impact of the strain on the band gaps and bond characteristics is discuss. In addition, we investigate formation mechanism of native defects of carbon vacancy (VC), carbon interstitial (Ci), nitrogen vacancy (VN), and nitrogen interstitial (Ni) in bulk NHG. Formation energies and transition levels of these native defects are assessed.