Unraveling the Mechanism of Doping Borophene

We elucidate the doping mechanism of suitable elements into borophene with first-principles density functional theory calculation. During doping with nitrogen (N), the sp2 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. The nitrogen doping mechanism into borophene is investigated. The sp2 orbitals of boron atoms in alternative triangular motifs are responsible for arranging themselves to accommodate the electron of N atom. While heavier atoms (Fe, Co, Ni) distort the local geometry of borophene, the lighter atoms (C, N, O) get rearranged.image