Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes

作者：Fengxia Huang, Mo Xiong, Jian Zhou, Tao Yang · 发表于：The Journal of Chemical Physics · 年份：2024 · DOI：10.1063/5.0204612 · 被引用次数：7 · 研究领域：Graphene research and applications、Fullerene Chemistry and Applications、2D Materials and Applications

Fullerene-assembled low-dimensional materials have been experimentally realized in polymorphic forms and have attracted significant interest very recently. Here, we predict a two-dimensional (2D) honeycomb lattice material TM2(C60)3 (TM = Cr, Mo, and W) assembled from exohedral metallofullerene clusters TM(C60)3 that could exhibit planar triangular geometries. According to first-principles calculations combined with Monte Carlo simulations, we suggest that these 2D assembled materials exhibit various exotic physical properties, including ferromagnetism, ferroelectricity, and quantum anomalous Hall effect. Interestingly, mechanical strains could effectively tune their magnetic moments and switch the conducting spin channel of the Dirac bands at the Fermi level. Our work provides a new cluster-assembly design strategy toward cluster-assembled 2D materials based on fullerene characters.