Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.