Electronic properties of two-dimensional hydrogenated and semihydrogenated hexagonal boron nitride sheets

Using first-principles calculations, we investigate the electronic properties of two-dimensional hydrogenated and semihydrogenated hexagonal boron nitride (BN) sheets. We find that the hydrogenation effects in BN sheets are quite different from those in the graphene sheets. The hydrogenization changes the band character of BN sheets, which causes the hydrogenated BN sheet having a smaller band gap than the pristine one. While for the semi hydrogenated one, the stable B-semihydro BN sheet is a ferromagnetic metal due to the unpaired 2p(z) electrons of N atoms. Our studies demonstrate that the electronic properties of BN sheets can be well tuned by the hydrogenation. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim