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.

中文翻译：

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耐缺陷氮化物半导体YZn3N3的理论预测和薄膜生长

三元氮化锌对太阳能转换特别感兴趣，因为它们可以完全由地球上丰富的成分制成并具有合适的能带结构。尽管已经报道了对三元氮化锌进行了详尽的计算探索和实验验证，但迄今为止还没有关于 YZn ₃ N _{3 的研究}。我们进行了第一性原理计算以预测其晶体和电子结构、光学特性和缺陷化学。我们的计算表明，YZn ₃ N ₃具有带隙为 1.80 eV 的直接型能带结构，并且其天然缺陷不太可能对载流子寿命产生重大影响。我们还种植了 YZn ₃ N ₃通过反应共溅射在玻璃基板上形成薄膜，并验证了理论预测的晶体结构。实验确定的 YZn ₃ N _{3 的}带隙为 1.84 eV，接近理论值。