Electronic Structure and Chemical Modification of Graphene Antidot Lattices

Abstract

Using the spin-polarized density functional theory, we have demonstrated the electronic structure of graphene antidot lattices (GALs). It is found that due to the symmetry broken of α, β atomic sublattices, GALs behave semiconducting in general. And the triangular GALs present some electronic localized states around the Fermi level, which are half-filled and prone to spin-polarization instability. When the sizes of the antidot increase, the band gaps of the GAL would increase, resulting from the quantum size effect. Moreover, chemical activity of the adatoms could be enhanced by the adsorption of hydroxyl groups, comparing with perfect graphene. At the same time, the adsorption of the hydroxyl group changes the geometrical structures and makes the hybrid type of adatoms transform from sp2 to sp3. Interestingly, we found that the imbalance adsorption on two sublattices induces the magnetism, which is related to the number difference of carbon atoms of the two sublattices in the π conjugation network. This ...