Analysing the suitability of CaTiO3/Ca1–xSrxTiO3/SrTiO3 perovskite for fabrication of optoelectronic devices using QuantumATK tool: a study for electronic and optical properties

Abstract Calcium Titanate (CaTiO 3 ) as a material has been researched for various applications like those in capacitors, piezoelectric devices and ceramic applications. Same has been possible owing to the exhibition of various characteristics of this material like high melting point (1,625 °C) and dielectric properties. However, only limited studies have been conducted to understand the impact of Strontium (Sr) doping and possibility of adopting this material into any kind of optoelectronic applications. This paper carries on an in-depth analysis on CaTiO 3 and study effect of Sr as a dopant on its properties. Analysis has been carried out using Quantum ATK tool based on DFT approximations. CaTiO 3 perovskite properties were studied by using the GGA (Generalized Gradient Approximation) and PBE (Perdew–Burke–Ernzerhof) functionals, which are used with the LCAO calculator. As a result of the inclusion of Sr at the Ca site, the electronic band structure of CaTiO 3 was changed by the introduction of a gamma point. Bandgap of CaTiO 3 was analysed to be dependent on the Sr site concentration and increased from 2.3 eV (Direct bandgap) to 2.3612 eV (Indirect bandgap), when Sr and Ca site concentration were equal, but it decreased with further increase in Sr site concentration to 1.7155 eV. Pure CaTiO 3 ’s projected density of states changed after doping, providing evidence for the effects of the dopant on the system. As a result of an examination of the optical properties of both systems, it is found that CaTiO 3 at 380 nm (close to infrared) exhibits an effective extinction coefficient (k) value of 0.78, whereas at 600 nm, the attenuation of light decreases to zero. This makes Sr doping in CaTiO 3 another attractive candidate for optical devices in addition to its ability to change optical properties.