First-Principles Investigation of Magnetic Edge States in hBN-Zigzag Graphene Nanoribbons

Graphene has a simple structure, is light-weight, and has unique electronic properties, making it a promising candidate for various applications, including spintronic devices. Although pristine graphene is intrinsically nonmagnetic, localized magnetic moments can be induced through structural modifications, particularly edge engineering. Zigzag graphene nanoribbons (ZGNRs) exhibit spin-polarized edge states near the Fermi level that can give rise to magnetism. To enhance stability and magnetoresistance, hexagonal boron nitride (h-BN) has been proposed as a stabilizing substrate for ZGNRs. Additionally, terminating ZGNRs with h-BN has been shown to improve edges stabilization. In this study, we employ first-principles calculations based on density functional theory to investigate the magnetic properties of ZGNRs embedded in h-BN with various edge terminations: boron and nitrogen on opposite edges, nitrogen on both edges, and boron on both edges and compared them with pristine ZGNRs. Our results show that h-BN terminations can introduce spin splitting in the edges states near the Fermi level. Our findings provide insights into the interplay between edge engineering and magnetic behavior, with implications for the design of graphene-based spintronic devices.