Effect of O vacancy and different-valence interstitial H on the magnetic and optical properties of β-Ga2O3: Mo5+/6+

There are some reports about the research on Mo-doped β-Ga₂O₃. However, the effects of resulting from diverse valence states Mo doping and coexistence of O vacancy and interstitial H on the magneto-optical properties of β-Ga₂O₃ have been neglected. So, the magneto-optical properties of Mo-doped β-Ga₂O₃ with different valence states were studied by using GGA + U approach. The influence of O vacancy and interstitial H in different valence states on the system properties is also considered. The electronic structure, magnetic properties, and optical properties of all the systems are studied and analyzed. The findings indicate that except for O vacancy, the bandgaps of all doping systems become narrower. Among all the doping systems, the Mo⁵⁺ doping system exhibits magnetic properties, and the Ga₄₇O₇₂Mo₁⁶⁺H₁¹⁺ system demonstrates the largest electric dipole moment and the strongest carrier activity. Within the wavelength range of 210–280 nm, Ga₄₇O₇₂Mo₁⁵⁺H₁⁰ manifests the highest absorption intensity and the most significant redshift.