Phagraphene nanoribbons: Half-metallicity and magnetic phase transition by functional groups and electric field

Abstract

Magnetic nanomaterials with the desirable nature are the basis for developing future spintronic devices, and research for them is of fundamental interest. Here, we explore the realization of half-metallicity and magnetic phase transition for phagraphene nanoribbons in virtue of functional groups (OH and CN) with different coverage fractions and external electric fields. The first-principles calculations show that a single-edge CN functionalization only makes a intrinsic spin-degenerate semiconducting ribbon converted to a quasi-metal or metal, while a single-edge OH modification leads to an occurrence of the half-semiconducting nature regardless of the coverage fraction of groups. Interestingly, the half-metal behavior for the CN and OH double-edge modified ribbons can be achieved either in the zero-electric-field intrinsic state for most of functionalized systems or at a very low electric field, 0.1 V Å-1. More importantly, the observed critical electric field for the transition from ferromagnetic to nonmagnetic phase is lowered significantly almost for all systems, this benefits to design a low electric-field-controlling magnetic switch which can reversibly work between both magnetic and nonmagnetic states. The calculated Gibbs free energy confirms that the group-modified ribbons generally hold a more favorable energy stability in most of the cases, facilitating likely experimental realization.