Unraveling lead-free Fr-based perovskites FrQCl3 (Q = Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance
Publication Type
Original research
Authors

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

Journal
Title
Journal of Physics and Chemistry of Solids
Publisher
ELSEVIER
Publisher Country
United States of America
Indexing
Thomson Reuters
Impact Factor
4.3
Publication Type
Both (Printed and Online)
Volume
193
Year
2024
Pages
14