Exploring optical properties of Gd doped zincblende GaN for novel optoelectronic applications (A DFT plus U study)

In current research, we investigate optical properties of Gd doped zincblende GaN using Wien2K code, by employing DFT+U. We consider pure GaN and we dope various Gd concentrations 3.12%, 6.25% and 12.5% into the host GaN lattice while supercell size is kept fixed (1 x 2 x 2) for all cases. We elaborate and present a detailed comparison among optical and electronic properties of pure GaN with various Gd concentrations. Interaction of Gd and N atoms and localization of d and f states of dopant are remarked near Fermi level or maxima of valence band. In comparison to pure GaN, absorption spectra for 3.12% Gd concentration shows redshift but for highest Gd concentration (6.25% 12.5%), a blueshift in absorption spectrum is noted. Absorption is pronounced and enhanced in the UV region. Study of optical spectra for various optical properties suggest that Gd:GaN system is mostly suitable for UV optoelectronics. Results for optical properties have great similarity with the existing literature works. Our unprecedented and first ever reported results on optical properties of Gd:GaN system, direct future path of this material for its potential uses in UV optoelectronic, photonic, LEDs, UV sterilization application, photosensors, thermochromic solar cells and biochemical sensing industries.