Structural and electronic properties of hydrogenated gallium nitride with vacancy and doping defects

The onset of new physical properties in two-dimensional materials has attracted great interest in technological applications. In this contribution, we have investigated, through the formalism of density functional theory (DFT), the structural stability and electronic properties of hydrogenated gallium nitride monolayers (GaN(H)) with and without defect. Among all investigated monolayers, the M1-GaN(H) structure presented better formation energy and enormous stability. In addition, such a structure shows a semiconductor behavior with a wide bandgap of 3.45 eV. Due to this electronic behavior, we added vacancy and chemical doping defects to modulate such properties. It found a significant change in these properties compared to the pristine GaN, making such monolayers good candidates to apply to electronic devices.