Investigation of Structural, Electronic, and Optical Properties of ASnO3 (A = Ba, Ca, Sr, and Mg) Perovskite Oxides for the Optoelectronic Applications

Abstract

Advances in materials engineering have demonstrated the high stability and low toxicity of tin-based perovskites, presenting an excellent lead-free alternative. Consequently, an ab initio study was conducted to investigate the structural, electronic, and optical properties of the tin-based perovskite oxides ASnO₃ (A = Ba, Ca, Sr, and Mg). These properties were examined using the Quantum Espresso Simulation Package (QE) with the GGA functional. The structural parameters showed highly consistent results with previous experimental and theoretical findings. The electronic calculations for BaSnO₃, CaSnO₃, SrSnO₃, and MgSnO₃ revealed semiconductor characteristics with indirect bandgaps of 3.12, 3.07, 3.2, and 0.95 eV, respectively. The total and partial densities of the states confirmed the localization of electrons within various bands. Analysis of the ASnO₃ optical properties indicated significant absorption behavior and weak reflection performance. Overall, these tin-based perovskite oxides hold outstanding potential as materials for the electronic industry, particularly in optoelectronic applications.