Document Type

Article

Publication Date

9-2024

Department

Department of Physics

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, ScHX2 (X: Br, I) based on density functional theory. The result predicted the ScHX2 (X: Br, I) monolayers to be stable and semiconducting. Notably, the electronic and mechanical properties of the ScHX2 monolayers are comparable to well-established 2D materials like graphene and MoS2, 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.

Publisher's Statement

Copyright: © 2024 by the authors. Licensee MDPI, Basel, Switzerland. Publisher’s version of record: https://doi.org/10.3390/nano14171390

Publication Title

Nanomaterials

Creative Commons License

Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.

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