First-principles calculations of the vacancy defects in BiOF as cathode materials for Li-ion batteries

The structural relaxation, formation energies, electronic structure and electrochemical properties of BiOF with vacancy defects were studied by first-principles calculations. Some typical native Bi-related, oxygen-related and fluoride-related vacancy defects in their relevant charge state were discussed, respectively. Calculated vacancy formation energies indicate that Bi3− charged vacancy is easiest to fabricate in BiOF when Fermi level lies closer to the conduction band. Besides, BiOF with Bi3− charged vacancy has the best conductivity and electrochemical properties.