Tuning of the Optical, Electronic, and Magnetic Properties of Boron Nitride Nanosheets with Oxygen Doping and Functionalization

Engineering of the optical, electronic, and magnetic properties of hexagonal boron nitride (h-BN) nanomaterials via oxygen doping and functionalization has been envisaged in theory. However, it is still unclear as to what extent these properties can be altered using such methodology because of the lack of significant experimental progress and systematic theoretical investigations. Therefore, here, comprehensive theoretical predictions verified by solid experimental confirmations are provided, which unambiguously answer this long-standing question. Narrowing of the optical bandgap in h-BN nanosheets (from ≈5.5 eV down to 2.1 eV) and the appearance of paramagnetism and photoluminescence (of both Stokes and anti-Stokes types) in them after oxygen doping and functionalization are discussed. These results are highly valuable for further advances in semiconducting nanoscale electronics, optoelectronics, and spintronics.

Intense oxygen doping and functionalization of hexagonal boron nitride (h-BN) nanosheets narrow the bandgap of the material from ≈5.5 to 2.1 eV in experiments, and lead to the appearance of paramagnetism and photoluminescence properties, which are not seen in h-BN. These findings pave a new way for the engineering of the optical, electronic, and magnetic properties of BN nanosheets.

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