Abstract:  The VASP (Vienna ab-initio simulation package) software package based on density functional theory was used to calculate the effect 
of five metal and non-metal doping on the crystal structure and electronic properties of two-dimensional Ga₂O₂. The results show that the doping of B,C,Mg,Si and P can change the crystal structure and electronic properties of Ga₂O₂. Compared with the intrinsic Ga₂O₂ crystal, the band gaps of these doping systems are all decrease, which is due to the charge redistribution between the doped atom and the adjacent atom.

Key words: density functional theory (DFT), doping, energy band structure, density of state (DOS)