Promising Graphene Nanomeshes With Tunable Intrinsic Half‐Metallicity in Spintronics: A Density Functional Theory Investigation

Graphene nanomeshes (GNMs) with Kagome lattices possess unique and easily tunable band structures, endowing them with great application potential in numerous fields. However, current related research rarely considers their magnetic properties. In particular, no half‐metallic GNMs have been discovered thus far, which is very unfavorable for their application in spintronics. Based on first‐principles calculations, intrinsic half‐metallic GNMs C 42 H 18 V 2 and C 42 H 18 Cr 2 with a Kagome lattice are predicted in this article. Subsequently, their electronic and magnetic properties are systematically studied and further tuned by charge states. The results show that both C 42 H 18 V 2 and C 42 H 18 Cr 2 are intrinsic half‐metallic nanosheets, presenting promising application prospects in spintronics. Positive moderate charge states may enhance the primitive magnetic moment of the nanomesh C 42 H 18 V 2 while maintaining its half‐metallic stability, thus improving its magnetic properties. When q = 0, +1, and +2, its primitive magnetic moment is 2.00, 3.00, and 4.00 μ B , respectively. Moderate charge states may enhance the half‐metallic gap of the nanomesh C 42 H 18 Cr 2 , thus improving its half‐metallic stability. In the charge states q = −1, 0, and +2, the half‐metallic gap of the nanomesh C 42 H 18 Cr 2 is 0.35, 0.03, and 0.18 eV, respectively.