Electronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene

•Structures and stabilities of various-sized embedded TGNFs.•Effects of topology and length of nanofakes on their electromagnetic properties.•Semiconducting embedded ATGNFs with sizable band gaps exhibit size-dependent.•Ferrimagnetic embedded ZTGNFs with magnetic moment scaling linearly with GNF size.

Triangular graphene nanoflakes (GNFs) embedded in fluorinated graphene are systematically investigated using first-principles density functional theory (DFT) calculations. The electronic and magnetic properties of such nanoflakes depend sensitively on the topology (armchair or zigzag) and the length of the edge of nanofakes. All embedded armchair triangular GNFs are semiconducting with size-dependent band gaps. The embedded zigzag triangular GNFs are magnetic with a ferrimagnetic ground state due to topological frustration of the π bonds. The magnetic moment scales linear with the size of the triangular GNF.

Graphical abstractGeometric structures of armchair triangular GNF and zigzag triangular GNF embedded in fluorinated graphene and the formation energy variation for embedded TGNF as a function of the number of F atoms (n) removed from fluorographene.Download high-res image (60KB)Download full-size image