Computational Study of the Surface Stability of Li3ALN2 and ALN2 as Cathode Materials for Lithium Ion Batteries

Abstract

Li3BN2/LiBN2 and Li3AlN2/AlN2 have recently been identified as promising high capacity cathode materials. Despite experimental data showing unprecedented high capacities, the capacities rapidly decreases upon multiple charge/discharge cycles. One possible explanation for this happening is structural distortion on the surfaces of these crystals. This work aims to analyze various low-index surfaces to determine the role of surface distortion on the electrochemical instability that leads to capacity fading.