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

Abstract

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.

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

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Cited by in corpus (25)

• Properties of Graphene: A Theoretical Perspective
• The electronic properties of bilayer graphene
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• Molecular adsorption in graphene with divacancy defects
• Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations
• Band gap engineering by functionalization of BN sheet
• Electronic properties of a biased graphene bilayer
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• A new route towards uniformly functionalized single-layer graphene
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• Electric field effect in boron and nitrogen doped graphene bilayers