Theoretical investigation of fluorine-decorated gallium nitride monolayers with vacancy and doping defects

Abstract

In this manuscript, through the formalism of density functional theory (DFT), we have investigated fluorine-decorated gallium nitride monolayers’ structural stability and electronic properties. We also have introduced vacancy and chemical substitution defects in the decorated structures to expand our investigation, since it is well-known that introducing these defects induces the appearance of notable electronic behaviors. Our results show that adding fluorine to the gallium nitride monolayer increases stability compared to the pristine GaN. In addition, it is possible to verify that the inserting defects in the GaN monolayer fluoride induce remarkable modifications in the energy gap values. Finally, we have shown that an essential property of GaN monolayer is that after fluorine adsorption, such nanostructures become more resistant to redox.