On Decorating a Honeycomb AlN Monolayer with Hydrogen and Fluorine Atoms: Ab Initio and Experimental Aspects

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Abstract
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.
Funding Information
  • National Academic Infrastructure for Supercomputing in Sweden (NAISS) located at the National Supercomputer Centre (NSC) in Linköping (NAISS 2023/5-116, NAISS 2023/23-161, 2018-05973)
  • Swedish Research Council (NAISS 2023/5-116, NAISS 2023/23-161, 2018-05973)

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