期刊
CHEMICAL PHYSICS LETTERS
卷 508, 期 1-3, 页码 95-101出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.04.018
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资金
- PEDECIBA-Quimica
Herein, we investigate bilayer graphene doped with second-row atoms using the LDA, M06-L, and VDW-DF functionals. For 2-3 at.% or lower Al and P dopings the structure with a short interlayer distance and without a covalent bond between the heteroatoms is more stable than that with a covalent bond and longer interlayer separation. However, for Si the linked structure is more stable. Doped bilayer-graphene is prone to the attachment of more heteroatoms, as reflected by the large adsorption energies, which decrease in the following order Al > Si > P. We show that it is feasible to tune the electronic properties, and the interlayer-interaction energy varying the type or amount of second row atoms. (C) 2011 Elsevier B. V. All rights reserved.
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