Energy Landscape and Electronic Properties of Yttrium Oxysulfide (Y2O2S)
Dragana Jordanov, Jelena Zagorac, Johann Christian Schön, Klaus Doll, Dejan Zagorac, Albena Paskaleva · 2026
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Description
Dragana Jordanov and five colleagues explore the crystal forms and electronic behavior of yttrium oxysulfide, a host material behind glowing display phosphors. Pure Y2O2S has drawn less attention than its doped versions, which light up screens and long-afterglow products. The team ran a crystal structure search over the compound's energy landscape, then three levels of quantum mechanical refinement. They examined the finds' electronic structure.
The search confirmed the known alpha phase, matching the observed trigonal structure, as the stable form. It also surfaced four unknown metastable polymorphs, labeled beta through epsilon. Electronic analysis showed a wide-bandgap semiconductor with an indirect energy gap. Comparing the phases hinted that some could flip from an indirect to a direct bandgap, a change prized for light-emitting applications. The authors present the polymorph map as a guide for engineering this material family.
Catalog record
| CREATOR | Dragana Jordanov, Jelena Zagorac, Johann Christian Schön, Klaus Doll, Dejan Zagorac, Albena Paskaleva |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 31 KB |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |