First principle study on C, N doped Ti ₃O ₅

Using first principle method combined with quasi harmonic Debye Model, the effects of C, N doped on electronic structure and phase transition temperature of β-Ti ₃O ₅ and λ-Ti ₃O ₅ were studied in this paper. The results showed that C element has a much larger effect on the electronic properties of both phases. The band gap of doped β-Ti ₃O ₅ and λ-Ti ₃O ₅ are 1.5 eV and 1.2 eV. N can enlarge the band gap of β-Ti ₃O ₅ to 0.5 eV, while keeping λ-Ti ₃O ₅ metal property, which aggravates the electronic difference of the phases. Meanwhile N can decrease the phase transition temperature effectively and promote the phase transition between the two phases apparently.