A comprehensive study of structural, electronic, elastic, and optical properties of the cubic FrQCl3 (Q = Ca, Sr) perovskite under pressure 0 − 105 GPa has been considered. Interestingly, FrCaCl3 experiences a shift from an indirect to a direct bandgap material at 12 GPa, while FrSrCl3 undergoes the same shift at 10 GPa, rendering these materials more advantageous for application in optoelectronic devices. As pressure rises, the electronic density of states increases near the Fermi level by shifting valence band electrons upward. This leads to a reduction in the bandgap and a shift of the bandgap from the ultraviolet to the visible region. The examination of mechanical properties indicates that FrQCl3 (Q = Ca, Sr) perovskite exhibits significant potential for uses requiring a combination of anisotropic, and ductile behavior. Optical property analysis reveals that with an increase in hydrostatic pressure, dielectric constant’s peak of both material shift towards lower photon energy area

العنوان

Journal of Physics and Chemistry of Solids

الناشر

ELSEVIER

بلد الناشر

الولايات المتحدة الأمريكية

Indexing

Thomson Reuters

معامل التأثير

4,3

نوع المنشور

Both (Printed and Online)

المجلد

193

السنة

2024

الصفحات

14