Abstract
AbstractUsing density functional theory, a series of calculations of structural and electronic properties of hydrogen vacancies in a fully hydrogenated boron nitride (fH‐BN) layer were conducted. By dehydrogenating the fH‐BN structure, B‐terminated vacancies can be created which induce complete spin polarization around the Fermi level, irrespective of the vacancy size. On the contrary, the fH‐BN structure with N‐terminated vacancies can be a small‐gap semiconductor, a typical spin gapless semiconductor, or a metal depending on the vacancy size. Utilizing such vacancy‐induced band gap and magnetism changes, possible applications in spintronics are proposed, and a special fH‐BN based quantum dot device is designed. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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