Flat Band and Hole-induced Ferromagnetism in a Novel Carbon Monolayer

Abstract

In recent experiments, superconductivity and correlated insulating states were observed in twisted bilayer graphene (TBG) with small magic angles, which highlights the importance of the flat bands near Fermi energy. However, the moiré pattern of TBG consists of more than ten thousand carbon atoms that is not easy to handle with conventional methods. By density functional theory calculations, we obtain a flat band at E_F in a novel carbon monolayer coined as cyclicgraphdiyne with the unit cell of eighteen atoms. By doping holes into cyclicgraphdiyne to make the flat band partially occupied, we find that cyclicgraphdiyne with 1/8, 1/4, 3/8 and 1/2 hole doping concentration shows ferromagnetism (half-metal) while the case without doping is nonmagnetic, indicating a hole-induced nonmagnetic-ferromagnetic transition. The calculated conductivity of cyclicgraphdiyne with 1/8, 1/4 and 3/8 hole doping concentration is much higher than that without doping or with 1/2 hole doping. These results make cyclicgraphdiyne really attractive. By studying several carbon monolayers, we find that a perfect flat band may occur in the lattices with both separated or corner-connected triangular motifs with only including nearest-neighboring hopping of electrons, and the dispersion of flat band can be tuned by next-nearest-neighboring hopping. Our results shed insightful light on the formation of flat band in TBG. The present study also poses an alternative way to manipulate magnetism through doping flat band in carbon materials.