Optimization of cubic SrZrO3 perovskite oxides under varying stress conditions for high-performance optoelectronic devices: a DFT study
Authors: Khan Muhammad Ijaz , Riaz Muhammad , El-Aziz Khaled Abd , Sahar M. Sana Ullah , Qaisrani Mumtaz Ahmed , Ali Hafiz Tauqeer 
Published: October 2024

PurposeThe study highlights our findings, including the confirmation of phase stability through XRD analysis, the characterization of optical properties revealing high absorption and conductivity and the analysis of mechanical stability through elastic constants. Additionally, we present detailed results on the band gap, EELS analysis and the suitability of SrZrO3 perovskite oxides for next-generation optoelectronic devices.Design/methodology/approachCubic SrZrO3 perovskite oxides were designed within the framework of density functional theory (DFT) via the CASTEP code under varying stress conditions (0–100 GPa), aiming to explore the key properties for diverse applications. The phase stability was confirmed by XRD analysis. From 0 to 40 GPa, there is an increase in the band gap from 3.330 to 3.615 eV, while it narrows from 3.493 to 3.155 eV beyond 60 GPa. The optical characteristics revealed high absorption, superior conductivity and a lower loss function. Significantly, the elastic constants (C11, C12 and C44) satisfy the Born-stability criterion, ensuring the mechanical stability of the compound. Additionally, the Poisson’s ratio, Pugh ratio (B/G), Frantsevich ratio, Cauchy pressure (PC) and anisotropy factor ensured both ductile and anisotropic characteristics. Higher values of Young’s modulus and shear modulus signify a superior ability to withstand longitudinal stresses. In the EELS analysis, distinctive energy-loss peaks resulting from absorption and emission correlated with diverse electronic transitions and energy levels associated with Sr, Zr and O atoms are used to probe the precise exploration of the electronic and optical characteristics of materials with a high degree of accuracy. Based on these findings, the designed SrZrO3 perovskite oxides are particularly suitable for applications in various optoelectronic devices.FindingsCASTEP codes were utilized to design the cubic SrZrO3 perovskite under varying stress conditions ranging from 0 to 100 GPa. The phase stability was confirmed through XRD analysis. A distinctive trend in the band gap was observed: an increase from 3.330 eV to 3.615 eV as the stress increased from 0 to 40 GPa and a decrease from 3.493 to 3.155 above 60 GPa. A higher absorption and conductivity and a lower loss function were found for the optical properties. The mechanical stability was ensured by elastic constants (C11, C12, and C44) satisfying the Born-stability criteria. Additionally, the Poisson’s ratio, Pugh’s ratio (B/G), Frantsevich ratio, Cauchy pressure (PC) and anisotropy factor were used to verify the ductility and anisotropy of the materials. Higher values of Young’s modulus and shear modulus indicate a superior ability to withstand longitudinal stresses. EELS analysis revealed distinctive energy-loss peaks associated with Sr, Zr and O atoms, enabling precise exploration of the electronic and optical characteristics with a high degree of accuracy. As expected, the designed SrZrO3 perovskite oxides exhibit favorable properties, making them particularly suitable for next-generation optoelectronic devices.Originality/valueIn this study, we utilized DFT within the CASTEP code framework to investigate the properties of cubic SrZrO3 perovskite oxides under varying stress conditions ranging from 0 to 100 GPa. Our research aimed to explore the key properties of SrZrO3 for diverse applications, particularly in optoelectronic devices.