Electronic properties of corundum-like Ir2O3 and Ir2O3-Ga2O3 alloys

In the hexagonal, corundum-like structure, α-Ga2O3 has a bandgap of ∼ 5.1 eV, which, combined with its relatively small electron effective mass, high Baliga's figure of merit, and high breakdown field, makes it a promising candidate for power electronics. Ga2O3 is easy to dope n-type, but impossible to dope p-type, impeding the realization of some electronic device designs. Developing a lattice-matched p-type material that forms a high-quality heterojunction with n-type Ga2O3 would open new opportunities in electronics and perhaps optoelectronic devices. In this work, we studied Ir2O3 as a candidate for that purpose. Using hybrid density functional theory calculations we predict the electronic band structure of α-Ir2O3 and compare that to α-Ga2O3, and study the stability and electronic properties of α-(IrxGa1−x)2O3 alloys. We discuss the band offset between the two materials and compare it with recently available experimental data. We find that the Ir d bands that compose the top of the valence band in α-Ir2O3 are much higher in energy than O p bands in α-Ga2O3, possibly enabling effective p-type doping. Our results provide an insight into using the Ir2O3 or Ir2O3-Ga2O3 alloys as p-type material lattice-matched to α-Ga2O3 for the realization of p–n heterojunctions.