First-principles study of n-type tin/fluorine co-doped beta-gallium oxides  

作　　者：赵银女 闫金良 

机构地区：[1]Dean’s Office, Ludong University [2]School of Physics and Optoelectronic Engineering, Ludong University

出　　处：《Journal of Semiconductors》2015年第8期21-25,共5页半导体学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.10974077);the Innovation Project of Shandong Graduate Education,China(No.SDYY13093)

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.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.

关 键 词：semiconductor doping electric properties optical properties electronic structure 

分 类 号：O614.371[理学—无机化学]