“…35 Moreover, there are abundant resources of Ga on Earth. 36 Besides, first-principles calculations combined with molecular dynamics simulations have been successfully utilized in the design of solid electrolytes. 37–40 Based on the above reasons, we proposed first-principles calculations to investigate the mechanism of Ga doping of BiOF, trying to regulate and obtain the optimal atomic structure of the diffusion channel for the fluoride ions according to quantitative relationships among the structure, mechanical properties, band gap, ionic conductivity and Ga doping concentration ( x ).…”