Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Single-atom-embedded bilayer graphene and two-dimensional hexagonal boron nitride are proposed in terms of first-principles calculations. In particular, a series of 68 different single atoms are embedded within bilayer graphene and boron nitride. It is revealed that the magnetic moment and bandgap behave differently depending on the atomic element used for doping where it becomes possible to form a magnet, conductor, semiconductor, or insulator. The electronic and geometrical properties of bilayer graphene and boron nitride are, in principle, able to be tailored and tuned, thereby expanding on how two-dimensional materials are functionalized and designed.