中文摘要：

Defect formation energies,electronic structures and optical properties of Sn-doped β-Ga2O3,F-dopedβ-Ga2O3,and Sn/F co-doped β-Ga2O3 were calculated using the first-principles.The calculated results of the pure and Sn-doped β-Ga2O3 using the local-density approximation（LDA） method show that the lattice parameters and electronic structures are in agreement with previous data.The defect formation energies demonstrate that the doped systems are relatively easy to form under O-rich conditions.Sn-doping,F-doping and Sn/F co-doping makeβ-Ga2O3 become an n-type semiconductor.Sn/F co-doping β-Ga2O3 has the smallest effective electron mass and the biggest relative electron number,which is expected to possess good conductivity.Sn/F co-doping β-Ga2O3displays an intense absorption in visible light.

英文摘要：

Defect formation energies, electronic structures and optical properties of Sn-doped β-GazO3, F-doped β-Ga2O3, and Sn/F co-doped β-Ga2O3 were calculated using the first-principles. The calculated results of the pure and Sn-doped β-Ga2O3 using the local-density approximation （LDA） method show that the lattice parameters and electronic structures are in agreement with previous data. The defect formation energies demonstrate that the doped systems are relatively easy to form under O-rich conditions. Sn-doping, F-doping and Sn/F co-doping make β-Ga2O3 become an n-type semiconductor. Sn/F co-doping β-Ga2O3 has the smallest effective electron mass and the biggest relative electron number, which is expected to possess good conductivity. Sn/F co-doping β-Ga2O3 displays an intense absorption in visible light.