Structural, electronic and optical characterization of edge passivated B and P doped GaN nanostructures

In this work, using first principles within the framework of Density-functional theory, we have explored the structural, electronic, and optical properties of two-dimensional edge passivated pristine GaN nanostructures along the zigzag direction. The indirect bandgap of pristine GaN can be tuned by chemical doping and the impurity atom size and doping concentration have a significant impact on the stability of these doped structures. Under both Ga-rich and N-rich circumstances, the effects of boron and phosphorus impurity concentrations have been investigated. The complex dielectric function is significantly modulated for all the structures. There is a noticeable shift in peak position, and lowered peak strength in the spectrum. Due to the newly created impurity states in the forbidden region, additional inter-band transitions are also seen, leading to some discernible peaks in the lower energy range. Based on the influence of chemical doping, it is expected that boron and phosphorus doped GaN nanostructures are potentially suitable for optoelectronic, photocatalyst, visible, and UV detector applications.