The formation energy and electronic structures of Sc-doped anatase TiO2 with oxygen vacancy
The first principles of density functional theory(DFT)were used to study the crystal structures,for-mation energies and electronic structures of Sc and Ov single/co-doped anatase TiO2.The results show that the defect forming energy of Sc-TiO2 is negative in oxygen-rich environment and positive in titanium-rich envi-ronment,indicating that Sc-TiO2 can only be prepared in oxygen-rich environment.The defect formation en-ergies of Ov-TiO2 and Sc-Ov-TiO2 are both negative in oxygen-rich or titanium-rich environment,but lower in oxygen-rich environment.The 0/1-defect charge transition level of Ov-TiO2 is deep,while the 0/1-defect charge transition level of Sc-TiO2 is relatively shallow.Compared with pure anatase phase TiO2,the band gap width of Sc-TiO2 decreases slightly,but the band gap widths of Ov-TiO2 and Sc-Ov-TiO2 all be-come wider.
Sc DopingAnatase TiO2First principlesFormation energy
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