Controlling the Functionalizations of Hexagonal Boron Nitride Structures by Carrier Doping

Using density functional theory calcualtions, we reveal a novel control on the functionalizations of hexagonal boron nitride (h-BN) structures by carrier doping. When the system is electron-doped, adatoms (e.g., H or F atoms) will exclusively bond with B atoms, resulting in possible magnetization of the system, whereas hole doping favors the adatoms to form insulating orthodimer structures on the BN structures. This behavior is caused by a peculiar chemical bond formed between the N and adatoms, whose strength significantly depends on the carrier type and level. Moreover, the adatoms' diffusion on these BN structures can be steered along a designable path by the carrier doping, still attributted to the carrier-dependent bond stability. This carrier control of functionalizations is robust via adatom concentration and the physical conditions of BN structures, thus offering an easy route to controllably anchor the properties of functionalized BN systems for desired applications.