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

Ga2O3 is being actively explored for high-power and high-temperature electronics, deep-ultraviolet optoelectronics, other applications. Efficient n-type doping of has been achieved, but p-type faces fundamental obstacles due to compensation, deep acceptor levels, the polaron transport mechanism free holes. However, aside from achieving conductivity, plenty opportunity exists engineer position Fermi level improved design based devices. We use first-principles defect theory equilibrium calculations simulate a 3-step growth-annealing-quench synthesis protocol hydrogen assisted Mg in beta-Ga2O3, taking into account gas phase between H2, O2 H2O, which determines H chemical potential. predict doping-type conversion net regime after growth under reducing conditions presence H2 followed by O-rich annealing, similar process activation removal GaN. For annealing there an optimal temperature that maximizes density given level, further increased non-equilibrium scenario without re-equilibration. After quenching operating temperature, drops below mid-gap down about +1.5 eV above valence band maximum, creating significant number uncompensated neutral MgGa0 acceptors. The reduction suppression electron this type converted (NA > ND) material significance impact power electronics