Study of vacancy, voids, atom adsorption and domain substitution in hexagonal gallium nitride monolayer

Inducing novel physical properties in two-dimensional (2D) materials for different applications has drawn great attention. In this work, the effects of vacancy, voids, atom adsorption, and domain substitution on the gallium nitride (GaN) monolayer are investigated using first-principles calculations. Stable pristine monolayer is a semiconductor 2D material with an indirect band gap of 1.95 eV. Significant magnetism is induced by creating single Ga vacancy, void types V-GN, V-GN2, V-NG2, and V-NG3, as well as N atom adsorption, where the N atoms around defects produce mainly the magnetic properties. In these cases, feature-rich electronic properties including magnetic semiconductor and half-metallic natures are obtained, which are suitable for applications in the spintronic devices. In addition, the energy gap can be effectively modified by V-GN3 void, and III-V and IV-IV domains. In contrast, the monolayer is metallized upon Ga atom adsorption. Results presented herein introduce the formation of novel multifunctional 2D materials based on GaN monolayer for spintronic and optoelectronic applications.& nbsp;

Automated summary

This work investigates the effects of vacancy, voids, atom adsorption, and domain substitution on the gallium nitride (GaN) monolayer using first-principles calculations. The study finds that creating defects and adsorbing atoms can induce significant magnetism and modify the electronic properties of the material. The introduction of voids and domains can also effectively modify the energy gap. These findings are important for the development of 2D materials for spintronic and optoelectronic applications.