Defects and lithium migration in Li₂CuO₂.

ABSTRACT: Li₂CuO₂ is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in Li₂CuO₂. Here we show that the lithium energy of migration via the vacancy mechanism is very low, at 0.11 eV. The high lithium Frenkel energy (1.88 eV/defect) prompted the consideration of defect engineering strategies in order to increase the concentration of lithium vacancies that act as vehicles for the vacancy mediated lithium self-diffusion in Li₂CuO₂. It is shown that aluminium doping will significantly reduce the energy required to form a lithium vacancy from 1.88 eV to 0.97 eV for every aluminium introduced

SUBMITTER: Kordatos A 

PROVIDER: S-EPMC5928103 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature