Electronic structure and optical properties of F-doped β-Ga_2O_3 from first principles calculations  

作　　者：闫金良 曲崇 

机构地区：[1]School of Physics and Optoelectronic Engineering, Ludong University

出　　处：《Journal of Semiconductors》2016年第4期17-23,共7页半导体学报（英文版）

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

摘　　要：The effects of F-doping concentration on geometric structure, electronic structure and optical property of β-GaOwere investigated. All F-doped β-GaOwith different concentrations are easy to be formed under Ga-rich conditions, the stability and lattice parameters increase with the F-doping concentration. F-doped β-GaOmaterials display characteristics of the n-type semiconductor, occupied states contributed from Ga 4s, Ga 4p and O 2p states in the conduction band increase with an increase in F-doping concentration. The increase of F concentration leads to the narrowing of the band gap and the broadening of the occupied states. F-doped β-GaOexhibits the sharp band edge absorption and a broad absorption band. Absorption edges are blue-shifted, and the intensity of broad band absorption has been enhanced with respect to the fluorine content. The broad band absorption is ascribed to the intra-band transitions from occupied states to empty states in the conduction band.The effects of F-doping concentration on geometric structure, electronic structure and optical property of β-Ga_2O_3 were investigated. All F-doped β-Ga_2O_3 with different concentrations are easy to be formed under Ga-rich conditions, the stability and lattice parameters increase with the F-doping concentration. F-doped β-Ga_2O_3 materials display characteristics of the n-type semiconductor, occupied states contributed from Ga 4s, Ga 4p and O 2p states in the conduction band increase with an increase in F-doping concentration. The increase of F concentration leads to the narrowing of the band gap and the broadening of the occupied states. F-doped β-Ga_2O_3 exhibits the sharp band edge absorption and a broad absorption band. Absorption edges are blue-shifted, and the intensity of broad band absorption has been enhanced with respect to the fluorine content. The broad band absorption is ascribed to the intra-band transitions from occupied states to empty states in the conduction band.

关 键 词：semiconductor electronic structure optical property F-doped β-Ga_2O_3 

分 类 号：O614.371[理学—无机化学] O641.1[理学—化学]