| Autor: |
Edward Ferraz de Almeida, Anelia Kakanakova-Georgieva, Gueorgui Kostov Gueorguiev |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Materials, Vol 17, Iss 3, p 616 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
1996-1944 |
| DOI: |
10.3390/ma17030616 |
| Popis: |
Mono- and few-layer hexagonal AlN (h-AlN) has emerged as an alternative “beyond graphene” and “beyond h-BN” 2D material, especially in the context of its verification in ultra-high vacuum Scanning Tunneling Microscopy and Molecular-beam Epitaxy (MBE) experiments. However, graphitic-like AlN has only been recently obtained using a scalable and semiconductor-technology-related synthesis techniques, such as metal–organic chemical vapor deposition (MOCVD), which involves a hydrogen-rich environment. Motivated by these recent experimental findings, in the present work, we carried out ab initio calculations to investigate the hydrogenation of h-AlN monolayers in a variety of functionalization configurations. We also investigated the fluorination of h-AlN monolayers in different decoration configurations. We find that a remarkable span of bandgap variation in h-AlN, from metallic properties to nar-row-bandgap semiconductor, and to wide-bandgap semiconductor can be achieved by its hy-drogenation and fluorination. Exciting application prospects may also arise from the findings that H and F decoration of h-AlN can render some such configurations magnetic. We complemented this modelling picture by disclosing a viable experimental strategy for the fluorination of h-AlN. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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