Influence of Ca doping in structural, electronic, optical and mechanical properties of Ba1−xCaxTiO3 perovskite from first-principles investigation

Abstract Nowadays, perovskite materials are well known for electronics and optoelectronics applications. We have investigated a potential candidate for those applications to compare the applicability in optoelectronics, photorefractive and photovoltaic (PV) devices. The systematic comparative study of the structural, electronic, optical, mechanical, and thermodynamic properties of pure BaTiO 3 and Ca doped BaTiO 3 (Ba 1−x Ca x TiO 3 where x = 0.125, 0.25, 0.375, 0.500, 0.625) perovskite have been carried out using first-principles and density-functional-theory calculations as recently this material was mostly experimented. The measured structural parameters from the geometrically optimized structure of cubic BT ceramic compared with the other theoretical values. A crystal phase transition occurs when doping content x = 0.25. The electronic band structure shows that the nature of the bandgap is changed from indirect bandgap to direct bandgap energy at G-point after doping the Ca atom into BaTiO 3 (BT) crystal. Doping of Ca into BT has led to bandstructure modification including conduction band (CB) shifting toward the higher energy level. Electronic properties have been reported to examine the contribution of different orbitals to the CB and to the valance band (VB). This study investigated the modification of optical properties such as absorption, reflectivity, refractive index, extinction coefficient, conductivity, dielectric function and loss function at the energy range from 0 to 30 eV. The prominent absorption peak and optical energy were observed at the UV light energy region. Based on the optical behavior of the material this theoretical research suggests that the doped BT solution is a suitable candidate for photorefractive and optoelectronic devices. Different elastic constants reveal mechanical stability and the existence of the covalent bond of those compounds. Debye temperature increases with doping content. Hence modification of BaTiO 3 crystal by Ca atom significantly develop various properties that led it to multifunctional applications.