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.
关键词
Sc掺杂/锐钛矿相TiO2/第一性原理/形成能
Key words
Sc Doping/Anatase TiO2/First principles/Formation energy
万方数据