Exploring the role of hydrostatic pressure on the essential physical properties of Ti-based perovskite oxides for optoelectronic applications

The pressure-induced physical properties of QTiO₃ (Q = Sr, Ca) have been systematically investigated utilizing density functional theory (DFT) to explore their potential usage in optoelectronic and white light-emitting diodes (w-LEDs) devices. The structural stability, electronic band structures, optical absorption, elastic properties, and mechanical stability were analyzed under pressures spanning from 0 to 40 GPa. The absence of negative phonon confirms the dynamical stability of QTiO₃ (Q = Sr, Ca). The imaginary part of dielectric function has maximum values at 5.1298 (40 GPa) and 5.3373 (40 GPa) eV for SrTiO₃ and CaTiO₃ compound, making such substances promising candidates for energy efficient phosphors in w-LEDs. The elastic and mechanical analysis confirms their stability under high-pressure environment, ensuring their reliability for real-world applications. These theoretical findings give valuable insights into the tunability of QTiO₃ (Q = Sr, Ca) through pressure engineering, paving the way for their optimized use in next-generation optoelectronic and w-LED technologies.