Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations
Materials Science
2008-09-05 v2
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.
Keywords
Cite
@article{arxiv.0802.4256,
title = {Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations},
author = {D. W. Boukhvalov and M. I. Katsnelson},
journal= {arXiv preprint arXiv:0802.4256},
year = {2008}
}
Comments
5 pages, 6 figures, discussion about GGA vs LDA added. Final version, to be published in Phys. Rev. B