The Origin of BC7 Sheet Metallicity and the Tuning of its Electronic Properties by Hydrogenation
LEI Xue-Ling1** , LIU Gang1 , WU Mu-Sheng1 , XU Bo1 , OUYANG Chu-Ying1 , PAN Bi-Cai2
1 Department of Physics, Jiangxi Normal University, Nanchang 3300222 Department of Physics and Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026
Abstract ：Using first-principles calculations, we investigate the structural, electronic and hydrogenated properties of the hexagonal BC7 sheet. The computed energy bands and density of states indicate that the BC7 sheet is a metal, and its metallicity mainly originates from the non-bonding pz electrons of the diagonal carbon of the B atom. When these carbon atoms are fully passivated by H atoms, the BC7 sheet becomes a semiconductor with a band gap of 2.41 eV. Our studies demonstrate that changing both the proportion of the boron atoms in the boron carbon sheet and its hydrogenation can tune the electronic properties of boron carbon two-dimensional material.
收稿日期: 2013-03-07
出版日期: 2013-05-31
:
61.46.-w
(Structure of nanoscale materials)
62.23.Kn
(Nanosheets)
73.22.-f
(Electronic structure of nanoscale materials and related systems)
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2013, Vol. 30 
