nanoribbons: A first-principles study*

Recent research has focused on both the fundamental properties of low-dimensional materials and the exploration of new properties based on these materials. Different from intrinsically magnetic metals, such as iron and cobalt, the appearance of magnetic states in graphene nanoribbon is ascribed to the zigzag geometry. Similar to the magnetic states in graphene, research has found solid connections between the zigzag edges and the magnetism in transition metal dichalcogenides (TMDs). In this study, our first-principles calculations reveal that magnetic states in HfSe₂ and PtSe₂ nanoribbons are related to the broken octahedral coordination at zigzag edges. The magnitude of such magnetization in HfSe₂ nanoribbon can be modulated by applying strain; remarkably, a magnetic-nonmagnetic transition in PtSe₂ nanoribbon is observed, which is explained by analogy with the Anderson impurity model. These findings expand the knowledge of inducing tunable magnetism in non-magnetic 2D materials.