First-principle study of the effect of Hf doping and VO-Hi co-existence on absorption spectrum, conductivity and carrier activity of β-Ga2O3

At present, some progress has been made in the study of Hf doping on the conductivity. However, few studies on the effects of Hf doping, and O vacancy and interstitial H co-existence on photoelectric properties of β-Ga₂O₃. O vacancy and interstitial H will inevitably exist during the preparation of β-Ga₂O_3. Given these problems, the effects of Hf doping, O vacancy and interstitial H co-existence on photoelectric properties of β-Ga₂O₃ were studied using first-principles calculations. Results show that doping and defects affect the photoelectric properties of β-Ga₂O₃ to some extent. With increased Hf doping concentration, the bandgap of the system decreases gradually, the absorption spectrum in the deep ultraviolet region red shifts, the carrier activity and carrier lifetime are enhanced. The mobility and conductivity of the system also increase with increased doping concentration. The Hf doping and interstitial H can effectively improve the conductivity of the system. In summary, Hf can be used as a powerful candidate material for designing and preparing β-Ga₂O₃ optoelectronic devices.