Mixed Anion-based novel 2D ScHX₂ semiconductors

Exploration of compounds featuring multiple anions offers an avenue for developing materials with the prospect of extraordinary functionality. In this talk, the mixed anion layered materials, ScHX2 (X: Br, I), are considered. The results based on density functional theory predicted the ScHX2 monolayers to be stable and semiconductors. They exhibit a highly tunable band gap in response to strain and substrate engineering, and their low effective masses suggest high charge carrier mobility. To facilitate practical application and experimental synthesis, we also explore how these materials interact with different substrates, e.g., GaN, graphene, and TiO₂. Understanding substrate-induced effects can be crucial for designing and fabricating devices.