Effect of Zn doping on electronic structure and optical properties zincblende GaN (A DFT plus U insight)

Abstract

The development of new materials, having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies. Keeping this fact, we investigated structural, electronic, and optical properties of zincblende GaN doped with selected Zn concentrations (6.25%, 12.50%, and 18.70%), using the first-principle calculations based on density functional theory with GGA + U. We conducted the entire study using the WIEN2K code. In this study, we calculated various significant parametric quantities such as cohesive energies, formation energies, bulk moduli, and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1 x 2 x 2 supercell. The structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25% and 18.70% Zn concentrations while for 12.50%, it shows instability. The Hubbard values U = 0, 2, 4, 6 eV were added to GGA and the electronic properties were improved with the U = 6 eV. Optical absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn concentrations. Electronic properties are enhanced due to the prime contribution of cations (Zn) 3d states. The optical and electronic properties are further discussed in detail in the entire study.