Unraveling the Mechanism of Doping Borophene

Abstract 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.