Structural and electronic properties of non-metal doping in Li₂FePO₄F compound: spin density functional theory

ABSTRACT

I comparatively determine the structural and electronic properties of Li₂FePO₄F compounds with F substituted by Cl, Br and I atom using the spin density functional theory with Perdew–Burke–Ernzerhof generalised gradient approximation (GGA + U). The lattice parameters and volumes are improved by the dopants because of the greater atomic radius in dopants. Non-metal doping in Li₂FePO₄F reduces the band gap. When doping, Li ion can mobile efficiently because of the reduced ionic character and increased Li-Dopant bond lengths. As the computations, Li₂FePO₄(F, I) material possesses the highest electronic conductivity among all compounds. Finally, this non-metal doping research provides the detailed information for understanding the enhancement mechanism and assists more broadly in the material design for the wider class of fluorophosphates cathodes in Li-ion rechargeable batteries.

KEYWORDS:

• Lithium
• density functional theory
• Li₂FePO₄F
• rechargeable battery

Acknowledgements

The author would like to acknowledge the support from Department of Physics, Faculty of Science, Ubon Ratchathani University, Thailand.

Disclosure statement

No potential conflict of interest was reported by the author(s).