Electronic structure and optical properties of F-doped β -Ga 2 O 3 from first principles calculations

The effects of F-doping concentration on geometric structure, electronic structure and optical property of β -Ga 2 O 3 were investigated. All F-doped β -Ga 2 O 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 2 O 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 2 O 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.