Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations

Details Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations

2008-02-28

arxiv.org/abs/0802.4256v2

Phys. Rev. B 78, 085413 (2008)

Physics

Condensed Matter

Materials Science

5 pages, 6 figures, discussion about GGA vs LDA added. Final version, to be published in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.78.085413

Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical functionalization of bilayer graphene. Using various dopants, such as H, F, Cl, Br, OH, CN, CCH, NH2, COOH, and CH3 one can vary the gap smoothly between 0.64 and 3 eV and the state with the energy gap is stable corresponding to the lowest-energy configurations. The peculiarities of the structural properties of bilayer graphene in comparison with bulk graphite are discussed.

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