posted on 2021-10-19, 16:34authored byRyosuke Kikuchi, Toru Nakamura, Takahiro Kurabuchi, Yasushi Kaneko, Yu Kumagai, Fumiyasu Oba
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.