First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications

摘要: Abstract In the present work structural, electronic and optical properties of pure CaZrO3 have been tuned by magnesium (Mg) doping concentrations (1.41%, 2.82% 4.23%) first-principles computation, based on density functional theory (DFT), implemented within CASTEP code with Perdew-Burke-Ernzerhof-Generalized-Gradient-Approximations (PBE-GGA) exchange correlation USP (ultra-soft pseudo-potential). From structural results optimized lattice parameters unit cell volume are obtained, well in match literature, 4.23% concentration Mg phase transformation, cubic to pseudo-cubic tetragonal, along a noticeable influence band gap squeezing, appearance new k-symmetry points at Brillouin zone, is observed. Electronic structure shows that with, 1.41% Mg, indirect host changes direct one while it remains same value reduced from 3.279eV 2.189eV. The transformation reduction explained partial total sates great properties. Analysis reveals absorption edges doped show red shift (1.9eV–0.65eV) whereas static refractive index almost remain same. Electron energy loss spectra observed be consistent spectra. positively would very potential candidate for optoelectronic applications.