期刊
MOLECULAR PHYSICS
卷 109, 期 12, 页码 1527-1531出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2011.569512
关键词
boron nitride nanoribbons; band gap; ferromagnetic semiconductors
Density functional theory (DFT) employing the local spin density approximation and including correlation functionals is used to show that increasing the boron content relative to the nitrogen content in boron nitride nanoribbons can significantly reduce the band gap making the ribbons semiconducting. Armchair ribbons, but not zigzag ribbons, having excess borons are predicted to have a more stable optimized triplet structure than the optimized singlet structure. The triplet structure is predicted to have a higher density of states at the top of the valence band near Fermi level for the spin down state indicating it could be a ferromagnetic semiconductor. The results suggest a possible new approach to developing ferromagnetic semiconductors.
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