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

Yi Ding1*, Yanli Wang2*, Jun Ni3, Lin Shi4, Siqi Shi2, Chaorong Li2 and Weihua Tang2

Author Affiliations

1 Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, People's Republic of China

2 Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou, Zhejiang 310018, People's Republic of China

3 Department of Physics, Key Laboratory of Atomic and Molecular Nanoscience (Ministry of Education), Tsinghua University, Beijing 100084, People's Republic of China

4 Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215125, People's Republic of China

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Nanoscale Research Letters 2011, 6:190  doi:10.1186/1556-276X-6-190

Published: 1 March 2011


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.