Etudiant : TAHRI NABIL

Filière : Master Matériaux et Applications pour l’Energie Photovoltaïque (MAEP)

Encadrant : Pr. NAJI MOHAMED

Annèe : 2024

Résumé : In this work, we have investigated the structural, electronic, mechanical and thermodynamic properties of Li3TeF-based anti-perovskite, using the GGA gradient approximation method based on DFT density functional theory, which is implemented in the Quantum Espresso computational code. The main field of use for these materials is energy storage and solid electrolytes. Thanks to its electronic, mechanical and thermodynamic properties, Li3TeF seems to present promising applications as solid electrolyte for Lithium solid state batteries. Keywords: Anti-perovskite - DFT - GGA - Li3TeF.