First-principles computational study reveals orbital rearrangement and structural transitions in doped borophene, highlighting pathways for designing boron-based two-dimensional materials.
We elucidate the doping mechanism of suitable elements into borophene with first‐principles density functional theory calculation. During doping with nitrogen (N), the sp 2 orbitals are responsible for arranging themselves to accommodate the electron of the N atom. Doping dramatically changes structure and electronic properties from corrugated and metallic borophene to flat and insulating h‐BN with 100 % N‐doping. We extend the mechanism of N‐doping in borophene to doping of non‐metallic and metallic ad‐atoms on borophene. Our findings will help to design boron‐based 2D materials.
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Hembram et al. (2023) studied this question.
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