English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The II-IV-N$_2$ class of heterovalent ternary nitrides have gainedsignificant interest as alternatives to the III-nitrides for electronic andoptoelectronic applications. In this study, we apply first-principlescalculations based on density functional theory to systematically investigatethe effects of structural distortions due to cation size mismatch on theconfigurational disorder of the cation sublattice and the valence bandstructure in this class of materials. We find that larger size mismatch betweenthe group-II and the group-IV cations results in stronger lattice distortionsfrom the ideal hexagonal ratio, which in turn inhibits the propensity of thesematerials towards octet-rule violating cation disorder. We also demonstratethat the formation energy of a single cation antisite pair, which is fast andsimple to calculate, is a strong indicator of a material's propensity towardsdisorder. Furthermore, the breaking of in-plane symmetry leads to a splittingof the top three valence bands at $\Gamma$, which is also directly related tothe magnitude of structural distortions. Our work demonstrates that thestructural and functional properties of the II-IV-N$_2$ materials can be finelytuned through controllable structural distortions that stem from the choice ofcations.

applied physics letters

Cation-size mismatch as a predictive descriptor for structural  distortion, configurational disorder, and valence-band splitting in  II-IV-N$_2$ semiconductors