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

• Optoelectronic and thermodynamic, properties of ATiO 3 (A = Ba, Ca, Ra) are investigated using first-principles method. • ATiO 3 (A = Ba, Ca, Ra) shows efficient photon absorption in near UV regions. • ATiO 3 (A = Ba, Ca, Ra) show high thermodynamic stability and is a promising candidate for device applications. • These compounds are optically active compounds as their refractive index occurs between 1.0 and 2.0. The structural, optoelectronic, and thermodynamic characteristics of ATiO 3 (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 RaTiO 3 exhibits the highest level of stability in comparison to BaTiO 3 and CaTiO 3. The direct band-gap characteristic of the ATiO 3 (A = Ba, Ca, Ra) perovskites is apparent in the band structure plots. The band gaps for BaTiO 3 , CaTiO 3 , and RaTiO 3 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 ε 2 (ω) plots. The refractive index n (ω) values reveal that ATiO 3 (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 ATiO 3 (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. [ABSTRACT FROM AUTHOR]