Graphene holds great promise for post-silicon electronics, however, it faces
two main challenges: opening up a bandgap and finding a suitable substrate
material. In principle, graphene on hexagonal boron nitride (hBN) substrate
provides potential system to overcome these challenges. Recent theoretical and
experimental studies have provided conflicting results: while theoretical
studies suggested a possibility of a finite bandgap of graphene on hBN, recent
experimental studies find no bandgap. Using the first-principles density
functional method and the many-body perturbation theory, we have studied
graphene on hBN substrate. A Bernal stacked graphene on hBN has a bandgap on
the order of 0.1 eV, which disappears when graphene is misaligned with respect
to hBN. The latter is the likely scenario in realistic devices. In contrast, if
graphene supported on hBN is hydrogenated, the resulting system (graphone)
exhibits bandgaps larger than 2.5 eV. While the bandgap opening in graphene/hBN
is due to symmetry breaking and is vulnerable to slight perturbation such as
misalignment, the graphone bandgap is due to chemical functionalization and is
robust in the presence of misalignment. The bandgap of graphone reduces by
about 1 eV when it is supported on hBN due to the polarization effects at the
graphone/hBN interface. The band offsets at graphone/hBN interface indicate
that hBN can be used not only as a substrate but also as a dielectric in the
field effect devices employing graphone as a channel material. Our study could
open up new way of bandgap engineering in graphene based nanostructures.Comment: 8 pages, 4 figures; Nano Letters, Publication Date (Web): Oct. 25
2011, http://pubs.acs.org/doi/abs/10.1021/nl202725
