期刊
APPLIED PHYSICS LETTERS
卷 100, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3693174
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资金
- National Science Foundation [DMR-0934142]
- Air Force Office of Scientific Research [FA9550-10-1-0254]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0934142] Funding Source: National Science Foundation
We have investigated the structural and electronic characteristics of fully hydrogenated boron-nitride (BN) layer and zigzag-edged nanoribbons using dispersion-corrected density-functional calculations. In the fully hydrogenated BN structure, the hydrogen atoms adsorb on top of the B and N sites, alternating on both sides of the hexagonal BN-plane in a specific periodic manner. Among various low-energy hydrogenated membranes referred to as chair, boat, twist-boat, and stirrup, the stirrup conformation is the most energetically favorable one. The zigzag-edged BN nanoribbon, prominently fabricated in experiments, possesses intrinsic half-metallicity with full hydrogenation. The half-metallicity can be tuned by applying a transverse electric bias, thereby providing a promising route for spintronics device applications. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3693174]
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