Structure and Electronic and Transport Properties of Transition Metal Intercalated Graphene and Graphene-Hexagonal-Boron-Nitride Bilayer
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- 作者：Jing Zhou ; Lu Wang ; Rui Qin ; Jiaxin Zheng ; Wai Ning Mei ; P. A. Dowben ; Shigeru Nagase ; Zhengxiang Gao ; Jing Lu
- 刊名：Journal of Physical Chemistry C
- 出版年：2011
- 出版时间：December 29, 2011
- 年：2011
- 卷：115
- 期：51
- 页码：25273-25280
- 全文大小：1181K
- 年卷期：v.115,no.51(December 29, 2011)
- ISSN：1932-7455
文摘
Structural, electronic, and magnetic properties of the Fe-, Co-, Ni-, and V-intercalated graphene bilayer sandwich (denoted by C2|M|C2, M = Fe, Co, Ni, and V) and graphene on hexagonal boron nitride (h-BN) bilayer sandwich (denoted by C2|M|BN, M = Fe, Co, Ni, and V) are studied by using density functional theory method. We find that both the graphene bilayer and graphene-h-BN bilayer in all the C2|M|C2 and C2|M|BN sandwiches favor AB stacking over AA stacking mode. The Fe, Co, and Ni atoms prefer to be located over the center of C鈥揅 bonds whereas V atoms prefer to be located above the C atoms on graphene, and they all prefer to be located above the N atoms on h-BN sheet, regardless of the stacking mode. The C2|Fe|C2, C2|Co|C2, C2|Fe|BN, and C2|Co|BN sandwiches of AB stacking are all ferromagnetic metals with the spin polarization of 86%, 67%, 65%, and 46% at the Fermi level, respectively. By contrast, both C2|Ni|C2 and C2|Ni|BN sandwiches of AB stacking are nonmagnetic semiconductors with bandgaps of 0.64 and 0.23 eV, respectively, which provide a novel strategy of opening a bandgap of graphene. From the quantum transport calculation, we obtain a giant room-temperature magnetoresistance of 200% in the spin valve device based on AB stacking C2|Fe|C2 sandwich.