Defects and dopant properties of Li₃V₂(PO₄)₃.

ABSTRACT: Polyanion phosphate based Li₃V₂(PO₄)₃ material has attracted considerable attention as a novel cathode material for potential use in rechargeable lithium ion batteries. The defect chemistry and dopant properties of this material are studied using well-established atomistic scale simulation techniques. The most favourable intrinsic defect process is the Li Frenkel (0.45 eV/defect) ensuring the formation of Li vacancies required for Li diffusion via the vacancy mechanism. Long range lithium paths via the vacancy mechanism were constructed and it is confirmed that the lowest activation energy of migration (0.60 eV) path is three dimensional with curved trajectory. The second most stable defect energy process is calculated to be the anti-site defect,

SUBMITTER: Kuganathan N 

PROVIDER: S-EPMC6344550 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature