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

Abstract

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.