Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications

Abstract

The structural, optoelectronic, and thermodynamic characteristics of ATiO3 (A = Ba, Ca, Ra) perovskites have comprehensively been investigation first-principles based DFT calculations. The GGA method was employed to handle exchange and correlation potentials. The analysis of the E-V plots indicates that RaTiO3 exhibits the highest level of stability in comparison to BaTiO3 and CaTiO3. The direct band-gap characteristic of the ATiO3 (A = Ba, Ca, Ra) perovskites is apparent in the band structure plots. The band gaps for BaTiO3, CaTiO3, and RaTiO3 are 2.48, 3.15, and 1.91 eV, respectively. The analyzed materials exhibit the highest level of photon absorption in the near UV area, as demonstrated in the ε2(ω) plots. The refractive index n(ω) values reveal that ATiO3 (A = Ba, Ca, Ra) are active optical materials as their n(ω) values are between 1 and 2. These perovskite oxides have optical features that make them promising prospects for anti-reflecting coatings over entire energy span as these materials exhibits a very low reflection (∼20 %) of incident photons. The thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) are assessed to determine their dynamical stability and suitability for thermal applications. The results of the investigation demonstrate that these perovskite oxides have the potential to be used in optoelectronic devices.