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

초록

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.

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