DFT Study of Electronic and Ionic Transport in Li₃VBPO₇ for Cathode Materials

• Published in: Z͡H︡urnal inz͡h︡enernykh nauk Vol. 12; no. 2; pp. C1 - C8
• Main Authors: El Macouti, Nour El Haq, El Bouanounou, Mohamed, Assila, Abdelmajid, Hlil, El Kebir, Boughaleb, Yahia, Hajjaji, Abdelowahed, Laasri, Said
• Format: Journal Article
• Language: English
• Published: Faculty of Technical Systems and Energy Efficient Technologies, Sumy State University 2025
• Subjects: Physics
• ISSN: 2312-2498; 2414-9381; 2414-9381
• DOI: 10.21272/jes.2025.12(2).c1

The increasing demand for high-performance lithium-ion batteries (LIBs) necessitates novel cathode materials with enhanced electronic and ionic transport properties. This study aims to evaluate the potential of Li3VBPO7 as a cathode material using density functional theory (DFT) with the CASTEP code, focusing on its electronic structure and lithium diffusion characteristics. Based on a monoclinic structure with lattice parameters (a = 5.0581 Å, b = 6.4127 Å, c = 16.9708 Å), the analysis reveals a 0.8 eV band gap in the pristine state, transitioning to 0 eV during lithium migration, indicating enhanced electronic conductivity. Nudged elastic band calculations yield a low activation energy of 0.29 eV with a diffusion coefficient of about 1.7 10–12 m2/s and ionic conductivity of about 2.31·10–4 S/m at 300 K, suggesting efficient lithium transport. As a result, geometry optimization confirmed structural stability, while population analysis highlighted ionic bonding. These properties position Li3VBPO7 as a promising cathode for high-rate LIBs, with potential applications in electric vehicles and grid storage, pending experimental validation through synthesis and electrochemical testing.