Structural, elastic, mechanical and optoelectronic properties of zinc-doped SrTiO₃ perovskite compounds

Abstract

Structural, elastic, mechanical and electronic properties of pure and zinc-doped SrTiO3 at the concentration in the range (1–10%) are studied by first-principles calculations. The structural parameters of synthesized compounds agree well with the standard data depicting the growth of stable compounds. A slight obvious increase in the lattice constant of 3.9245[Formula: see text]Å is observed in Zn-doped SrTiO3 due to the deviation of the atomic radii of Zn and Ti. Elastic constants and mechanical parameters of SrTiO3 are closer to their available theoretical and experimental data. The investigated compounds exhibit brittle behavior for all Zn ratios. The doping zinc concentration reduces the indirect band gap value. The doping concentration 2%, gives a band gap value closer to the experimental one. The band gap of pure SrTiO3 is 1.827[Formula: see text]eV and after doping with Zn for concentration from 1% to 10%, the optimized values are 1.970, 1.886, 1.802, 1.718, 1.635, 1.552, 1.470, 1.389, 1.310, 1.231 and 1.154[Formula: see text]eV.