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Keywords = h-BCN nanoflakes

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Article
Proximity Effect of Optically Active h-BCN Nanoflakes Deposited on Different Substrates to Tailor Electronic, Spintronic, and Optoelectronic Properties
by Ahmad Alsaad, Jaeil Bai, Wai-Ning Mei, Joel Turallo, Carolina Ilie and Renat Sabirianov
Int. J. Mol. Sci. 2025, 26(5), 2096; https://doi.org/10.3390/ijms26052096 - 27 Feb 2025
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Abstract
Hexagonal BCN (h-BCN), an isoelectronic counterpart to graphene, exhibits chirality and offers the distinct advantage of optical activity in the vacuum ultraviolet (VUV) region, characterized by significantly higher wavelengths compared to graphene nanoflakes. h-BCN possesses a wide bandgap and demonstrates desirable semiconducting properties. [...] Read more.
Hexagonal BCN (h-BCN), an isoelectronic counterpart to graphene, exhibits chirality and offers the distinct advantage of optical activity in the vacuum ultraviolet (VUV) region, characterized by significantly higher wavelengths compared to graphene nanoflakes. h-BCN possesses a wide bandgap and demonstrates desirable semiconducting properties. In this study, we employ Density Functional Theory (DFT) calculations to investigate the proximity effects of adsorbed h-BCN flakes on two-dimensional (2D) substrates. The chosen substrates encompass monolayers of 3D transition metals and WSe2, as well as a bilayer consisting of WSe2/Ni. Notably, the hydrogen-terminated h-BCN nanoflakes retain their planar configuration following adsorption. We observe a strong interaction between h-BCN and fcc-based monolayers such as Ni(111), resulting in the closure of the optical bandgap, while the adsorption energy on WSe2 is significantly weaker, preserving an approximate 1.1 eV bandgap. Furthermore, we demonstrate the magnetism induced by the proximity of adsorbed chiral h-BCN molecules, and the chiral-induced spin selectivity within the proposed systems. Full article
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