Carbon Doping of Hexagonal Boron Nitride by Using CO Molecules

The fabrication of carbon (C) doped hexagonal boron nitride (h-BN) has attracted more and more attention due to its widespread applications. A novel method of constructing custom-designed C doped h-BN via CO molecules interaction with the vacancy defect h-BN is demonstrated in this paper using density functional theory (DFT) calculations. The reaction process consists of the CO-vacancy recombination and extra O removal by CO; thus, C doped h-BN is formed without introducing additional defects. According to the population analysis, the charge transfer between CO and the defect h-BN is found to be important for the reaction. The proposed method is not only theoretically feasible but also has a relatively low reaction energy barrier, so the doping process can be easily achieved. Such a doping method provides a promising route toward on-demand tailoring of electrical and magnetic properties of diverse C doped BN nanostructures.