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First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets

Ding, Yi and Wang, Yanli and Ni, Jun and Shi, Lin and Shi, Siqi and Li, Chaorong and Tang, Weihua (2011) First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. Nanoscale Research Letters, 6 (1). pp. 1-6.

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Official URL: http://www.nanoscalereslett.com/content/6/1/190

Abstract

Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Material Science > Nanostructured materials
Material Science > Nanochemistry
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:10965
Deposited By:JNCASR
Deposited On:16 Jul 2011 05:42
Last Modified:16 Jul 2011 05:42

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