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On Decorating a Hon...
On Decorating a Honeycomb AlN Monolayer with Hydrogen and Fluorine Atoms: Ab Initio and Experimental Aspects
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- de Almeida Jr, Edward Ferraz (författare)
- Fed Univ West Bahia, Brazil
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- Kakanakova-Gueorguieva, Anelia (författare)
- Linköpings universitet,Halvledarmaterial,Tekniska fakulteten
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- Gueorguiev, Gueorgui Kostov (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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(creator_code:org_t)
- MDPI, 2024
- 2024
- Engelska.
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Ingår i: Materials. - : MDPI. - 1996-1944. ; 17:3
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- group IIIA nitrides; 2D AlN; functionalization; hydrogenation; fluorination
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