First‐Principles Study on the Effects of Ta Doping and Point Defects of H_i and V_O on the Photoelectric Properties of β‐Ga₂O₃

Herein, the photoelectric properties of Ta‐doped β‐Ga₂O₃ are studied based on first‐principles density functional theory calculation. The effects of interstitial H and O vacancies on the properties of the system are also considered. The electronic structure, dielectric function, absorption spectrum, mobility, and conductivity of all the systems are studied and analyzed. The results show that Ta‐doped β‐Ga₂O₃ is an n‐type direct‐bandgap semiconductor. With the increase in Ta doping concentration, the dielectric constant, polarization ability, and charge binding ability of the system gradually increase, the bandgap gradually narrows, and the absorption spectra of systems redshift. The main absorption wavelengths of all systems are in the wavelength range of less than 300 nm. Therefore, Ta‐doped β‐Ga₂O₃ has an ultraviolet detection ability. The introduction of Ta is beneficial to improve the conductivity of the system. Interstitial H can improve the conductivity of the system.