Abstract:
Layered lithium-rich metal oxides have
attracted great interest as potential cathode
materials for Li ion batteries due to their high
Li content required for high energy density.
Using atomistic simulation techniques based
on classical pair potentials, we calculate
intrinsic defects, lithium ion diffusion paths
together with activation energies and trivalent
doping in Li2MnO2. The most favourable
intrinsic defect type is found to be the cation
anti-site defect, in which Li and Mn ions
exchange their positions. Lithium ions diffuse
via a zig-zag path with very low activation
energy of 0.16 eV. Trivalent dopant Sc3+ on Mn
site is energetically favourable and could be a
synthesis strategy to increase the Li vacancy
concentration in Li2MnO2.
