Defects, Dopants and Lithium Mobility in Li 9 V 3 (P 2 O 7 ) 3 (PO 4 ) 2.
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ABSTRACT: Layered Li9V3(P2O7)3(PO4)2 has attracted considerable interest as a novel cathode material for potential use in rechargeable lithium batteries. The defect chemistry, doping behavior and lithium diffusion paths in Li9V3(P2O7)3(PO4)2 are investigated using atomistic scale simulations. Here we show that the activation energy for Li migration via the vacancy mechanism is 0.72 eV along the c-axis. Additionally, the most favourable intrinsic defect type is Li Frenkel (0.44 eV/defect) ensuring the formation of Li vacancies that are required for Li diffusion via the vacancy mechanism. The only other intrinsic defect mechanism that is close in ene
SUBMITTER: Kuganathan N
PROVIDER: S-EPMC5970228 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
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