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On Decorating a Hon...
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de Almeida Jr, Edward FerrazFed Univ West Bahia, Brazil
(författare)
On Decorating a Honeycomb AlN Monolayer with Hydrogen and Fluorine Atoms: Ab Initio and Experimental Aspects
- Artikel/kapitelEngelska2024
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MDPI,2024
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LIBRIS-ID:oai:DiVA.org:liu-201183
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-201183URI
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https://doi.org/10.3390/ma17030616DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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Funding Agencies|National Academic Infrastructure for Supercomputing in Sweden (NAISS) located at the National Supercomputer Centre (NSC) in Linkping
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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.
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Kakanakova-Gueorguieva, AneliaLinköpings universitet,Halvledarmaterial,Tekniska fakulteten(Swepub:liu)aneka59
(författare)
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Gueorguiev, Gueorgui KostovLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)guegu96
(författare)
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Fed Univ West Bahia, BrazilHalvledarmaterial
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Materials: MDPI17:31996-1944
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