Exploring structural, electronic, magnetic, and optical response of GaN-X (X=Sr, ba, cs, mg) materials for optoelectronic applications

Abstract

This research explores the structural, electronic, magnetic, and optical properties of GaN-X (X = Sr, Ba, Cs, Mg) materials. First principle calculations based on full potential linearized augmented plane wave (FP-LAPW) method is executed in Wien2k code. PBE-GGA approximation is used to approximate exchange-correlation functional. Sr 3d-states, Ba 5p-states, Cs 5p-states, and Mg 2p-states help in improving electronic properties. The magnetic character of the proposed materials is revealed with net magnetic moment values of, 2.9639 μB, 2.3316 μB, 3.4179 μB, and 3.1697 μB, respectively. Optical absorption shows blueshift for Ba@GaN and Mg@GaN while Sr@GaN and Cs@GaN spectra show redshift. Absorption and conductivity are enhanced in the UV region, along with decrease in reflectivity. Optical response of proposed materials illustrate to make use of these materials for production of high energy UV optoelectronics, photonics, memory, spintronics and photovoltaic devices.