Abstract
Exploration of compounds featuring multiple anions beyond the single-oxide ion, such as oxyhalides and oxyhydrides, offers an avenue for developing materials with the prospect of novel functionality. In this paper, we present the results for a mixed anion layered material, ScHX(2) (X: Br, I) based on density functional theory. The result predicted the ScHX(2) (X: Br, I) monolayers to be stable and semiconducting. Notably, the electronic and mechanical properties of the ScHX(2) monolayers are comparable to well-established 2D materials like graphene and MoS(2), rendering them highly suitable for electronic devices. Additionally, these monolayers exhibit an ability to adjust their band gaps and band edges in response to strain and substrate engineering, thereby influencing their photocatalytic applications.