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.
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.