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Ga2O3 is being actively explored for high-power and high-temperatureelectronics, deep-ultraviolet optoelectronics, and other applications.Efficient n-type doping of Ga2O3 has been achieved, but p-type doping facesfundamental obstacles due to compensation, deep acceptor levels, and thepolaron transport mechanism of free holes. However, aside from achieving p-typeconductivity, plenty of opportunity exists to engineer the position of theFermi level for improved design of Ga2O3 based devices. We use first-principlesdefect theory and defect equilibrium calculations to simulate a 3-stepgrowth-annealing-quench synthesis protocol for hydrogen assisted Mg doping inbeta-Ga2O3, taking into account the gas phase equilibrium between H2, O2 andH2O, which determines the H chemical potential. We predict Ga2O3 doping-typeconversion to a net p-type regime after growth under reducing conditions in thepresence of H2 followed by O-rich annealing, which is a similar process to theMg acceptor activation by H removal in GaN. For equilibrium annealing there isan optimal temperature that maximizes the Ga2O3 net acceptor density for agiven Mg doping level, which is further increased in the non-equilibriumannealing scenario without re-equilibration. After quenching to operatingtemperature, the Ga2O3 Fermi level drops below mid-gap down to about +1.5 eVabove the valence band maximum, creating a significant number of uncompensatedneutral MgGa0 acceptors. The Fermi level reduction down to +1.5 eV andsuppression of free electron density in this doping type converted (NA > ND)Ga2O3 material is of significance and impact for the design of Ga2O3 powerelectronics devices.

Computational Fermi level engineering and doping-type conversion of Ga2O3 via three-step synthesis process