We present improved band structure calculations of the Mg-IV-N2 compounds in the quasiparticle self-consistent GW approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the Ge-3d and Sn-4d semicore states and find that these tend to reduce the band gap significantly. This places the band gap of MgSnN2 in the difficult to reach green region of the visible spectrum. The stability of the materials with respect to competing binary compounds is also evaluated and details of the valence band maximum manifold splitting and effective masses are provided.

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Recent work on heterovalent ternary nitrides, II‐IV‐N2, is reviewed. The authors first provide an overview of the relevant literature, then briefly discuss band gaps, band offsets and the effects and nature of disorder. The authors discuss the energies of formation and evaluate the stability or metastability with respect to competing binary compounds. The Cd‐IV‐N2 compounds are found to be only metastable. For ZnGeN2 we present a revised chemical potential stability region and discuss its effects on the point defect energies of formation. The authors briefly discuss the current status of understanding of the point defects and doping in ZnGeN2.

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The band alignment and the chemical bonding at the β-Ga2O3/AlN and β-Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III–O (III = Al, Ga) bonds dominating the chemical bonding at both interfaces. The epitaxial relationships between β-Ga2O3 and wurtzite AlN and GaN determined from experiments are adopted in our slab models. These models satisfy electron counting rules, and all the dangling bonds are saturated at the interfaces. β-Ga2O3 is found to form type II heterojunctions with both wurtzite AlN and GaN. For the interfaces with AlN and GaN substrates, the calculated valence band offsets are 0.74 and 0.90 eV, respectively. These are in good agreement with the experimental values. The obtained band alignments are useful for designing optical and electronic devices based on β-Ga2O3 and group III nitrides.