Computational modeling of novel perovskite oxides InXO3 (Be, Ca): Phase stable and sustainable materials for optoelectronic devices

Abstract

Optoelectronics devices need improved performance, and there are challenges in achieving high efficiency. The perovskite compounds have become the center of attraction for their properties and characteristics. The studies on the double perovskite have gained attention due to its adjustable bandgap, better properties, and best optoelectronics applications. This study investigates the novel perovskite InXO₃ (X = Be, Ca) for structural, electronic, mechanical, phonon, and optical properties by using DFT simulations. We calculated the characteristics of perovskite using the CASTEP simulations technique and LDA-CAPZ approximation. Achieved the cubic structure, negative formation energy (InBeO₃ is −1.68 eV/atom & InCaO₃ is −1.92 eV/atom), and tolerance factors (InBeO₃ is 0.84 & InCaO₃ is 0.88) of both perovskite compounds predicting the stability of the materials. The electronic property disclosed that the compounds have a metallic nature. For the electronic properties, the band gap of the InBeO3 compound is 4.05 eV. After elemental substitution, the band gap of the InCaO₃ compound is reduced to 2.67 eV, which falls within the visible range and is most suitable for optoelectronics devices. The mechanical properties calculated on the positive values of coordinates C₄₄, C_11, and C₁₂ show the stability of both structures of the compounds. The excellent optical properties are calculated by full polarization for absorption, conductivity, loss function, refractive index, dielectric function & loss function from the energy range that varies for both InBeO₃ and InCaO₃. The proposed results of novel perovskite InXO₃ (X = Be, Ca) oxides are a potential candidate for optoelectronics applications such as photodetectors and LEDs devices.