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

TL;DR

This study uses first-principles defect theory to simulate a three-step synthesis process for hydrogen-assisted Mg doping in Ga2O3, enabling Fermi level engineering and p-type conversion for improved device design.

Contribution

It introduces a novel three-step synthesis protocol combining growth, annealing, and quenching to control Fermi level position and achieve p-type Ga2O3 through defect engineering.

Findings

Predicted p-type doping after reducing growth conditions and O-rich annealing.

Identified optimal annealing temperature for maximum acceptor density.

Demonstrated Fermi level lowering to +1.5 eV, reducing free electron density.

Abstract

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