First-principles study on the effects of Zr doping and interstitial H and O vacancy on the optoelectronic properties of β-Ga2O3

In this work, the electronic structure and optical properties of Zr-doped [Formula: see text]-Ga2O3 with interstitial H and O vacancies were studied by using first-principles generalized gradient approximation combined with the Hubbard U method based on density functional theory. The energy band structure, density of states, absorption spectrum, effective mass, mobility and conductivity of the doped system were calculated and analyzed. Results showed that the doped system was more stable under the Ga-rich condition than under the O-rich condition. With the increase in Zr doping concentration, the bandgap of the [Formula: see text]-Ga2O3 system gradually narrowed and the absorption spectrum of the system blue-shifted in the wavelength range of 162–275[Formula: see text]nm. System conductivity was enhanced by Zr doping, decreased by O vacancies and greatly improved by interstitial H. Therefore, doping Zr into the [Formula: see text]-Ga2O3 system is important for improving material properties and preparing electronic and optical devices.