Band gap tuning in carbon doped boron nitride mono sheet with Stone-Wales defect: a simulation study

Abstract

Tuning the band gap of boron nitride nanosheets is critical to design new nano-based electronic devices. In this work, we implemented density functional theory to investigate the effect of single carbon atom doping into defective sites in hexagonal boron nitride mono-sheets subjected to different orientations of Stone Wales defect. We found that the band gap of the investigated structures strongly depends not only on the specific location of the doped carbon atom but also on the orientation of Stone Wales defect. Besides, the type of the atom to be substituted (boron or nitrogen) by the carbon atom plays a crucial rule in defining the electronic properties of boron nitride mono-sheet. Our calculated band gap values, range between 0.171 eV to 2.853 eV, provide an opportunity to design new electronic nano-based devices. The density of states was found to be symmetrical in all optimized structures under investigation indicating that the total magnetic moment is zero as the valence electrons grouped in pairs.