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The structural stability and electrochemical performance of boron substitutedfluorinated graphite as a Li ion batteries cathode material are studied byfirst principles calculations. The results show that boron substitutedfluorinated graphite BC3F4 possesses excellent structural stability, goodelectrical and ionic conductivities. Unexpectedly, the average Li intercalationvoltage of LiBC3F4 is up to 4.44 V, which is much larger than that of LiBCF2.The average voltage of LiBC3F4 is even larger than that of common commercialtransition metal oxides cathodes, indicating that LiBC3F4 is a breakthrough oftransition metal-free high voltage cathode materials. By comparing the Fermilevel, we found the Fermi level of LiBC3F4 is 1.38 eV lower than that ofLiBCF2, leading to the decrease of the electron filling energy for the Liintercalation and forming much higher voltage. Moreover, LiBC3F4 shows smallvolume expansion and high energy density. LiBC3F4 is a promising high voltagecathode material for Li ion batteries. Finally, by calculating the evolution ofLi intercalation voltage and Fermi level during the discharging process, alinear correlation between the Fermi level and Li intercalation voltage hasbeen found.

High voltage transition metal-free cathode material LiBC3F4 for Li ion batteries