Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn₃N₃

Ternary zinc nitrides are of particular interest for solar energy conversion because they can be entirely manufactured from earth-abundant components and possess suitable band structures. Although exhaustive computational explorations and experimental verifications of ternary zinc nitrides have been reported, there have hitherto been no studies of YZn₃N₃. We conducted first-principles calculations to predict its crystal and electronic structures, optical properties, and defect chemistry. Our calculations reveal that YZn₃N₃ has a direct-type band structure with a band gap of 1.80 eV and that its native defects are unlikely to have a significant impact on the carrier lifetime. We also grew YZn₃N₃ films on glass substrates by reactive cosputtering and validated the theoretically predicted crystal structure. The experimentally determined band gap of YZn₃N₃ was 1.84 eV, close to the theoretical value.