First principles investigation of the effects of Bi vacancy on the magnetic, conductive and electrochemical properties of BiF3

The structural, electronic, magnetic and electrochemical properties of BiF3 with various concentration of Bi vacancy have been investigated by first principles calculations. The calculated Bi vacancy formation energy in BiF3 indicates that Bi vacancy is easier to fabricate under F-rich condition than under Bi-rich condition. Bi3F12 has non-polarized character, while Bi15F48 and Bi31F96 have polarized character. Magnetism in Bi1−xF3 mainly origins from the contribution of F 2p orbits. Besides, introducing Bi vacancy can also improve the conductive and electrochemical properties of BiF3.