First-principles calculations of the monoclinic transition-metal doped NaMnO2cathode material

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.