First-principles calculations of the monoclinic transition-metal doped NaMnO₂ cathode material

ABSTRACT

Using spin-polarised generalised gradient approximation (GGA + U), I successfully investigate the electronic properties of the monoclinic NaMnO₂ doped with Cr, Fe and V atom to enhance the electrochemical performance. The expansion of volumes is induced by the dopants. The lowest conduction band and highest valence band are mostly from d orbital of Mn atom and transition-metal dopants which are responsible for the electronic conductivity. Na(Mn, Fe)O₂ is a semiconductor with the reduced band gap. Cr and V doping in NaMnO₂ compound reveal the half-metallic performance. The enhancement of the insertion potentials is induced by transition-metal dopants. The electronic conductivity of NaMnO₂ cathode material is improved by Cr-doping scheme. Finally, this research presents the new horizons for the expenditure of transition-metal doping for designing and improving the NaMnO₂ cathode materials in Na-ion rechargeable batteries.

KEYWORDS:

• Sodium
• density functional theory
• NaMnO₂
• transition metal
• rechargeable battery

Acknowledgement

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.