Wang Zhicui, Lou Huan, Yan Xu, Liu Yong, Yang Guochun
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China.
Department of Physics, College of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, People's Republic of China.
Phys Chem Chem Phys. 2023 Dec 6;25(47):32416-32420. doi: 10.1039/d3cp04820a.
Two-dimensional magnetic materials have demonstrated favorable properties (, large spin polarization and net magnetization) for the development of next-generation spintronic devices. The discovery of such materials and insight into their magnetic coupling mechanism has become a research focus. Here, on the basis of first-principles structural search calculations, we have identified a fresh FeCN monolayer consisting of edge-sharing Fe triangle sublattices and FeCN rings, which integrates antiferromagnetism, semiconductivity, and planarity. Interestingly, it possesses a large magnetic anisotropy energy (MAE) of 614 μeV per Fe atom, a narrow band gap () of 0.47 eV, a large magnetic moment of 3.15 , and a proper Néel temperature () of 97 K. The direct exchange between the nearest-neighbor Fe atoms in the triangle sublattice is mainly responsible for the AFM ordering. Its high structural stability, stemming from the collective contribution of covalent C-C and C-N bonds, ionic Fe-N bonds, and metallic Fe-Fe bonds, provides a strong feasibility for experimental synthesis.
二维磁性材料已展现出有利于下一代自旋电子器件发展的特性（如大的自旋极化和净磁化强度）。此类材料的发现及其磁耦合机制的深入研究已成为一个研究热点。在此，基于第一性原理结构搜索计算，我们确定了一种由共边的铁三角形子晶格和FeCN环组成的新型FeCN单层，它兼具反铁磁性、半导体性和平坦性。有趣的是，它每个铁原子具有614 μeV的大磁各向异性能（MAE）、0.47 eV的窄带隙、3.15 μB的大磁矩以及97 K的合适奈尔温度（TN）。三角形子晶格中最近邻铁原子之间的直接交换主要负责反铁磁序。其高结构稳定性源于共价C-C和C-N键、离子Fe-N键以及金属Fe-Fe键的集体贡献，为实验合成提供了很强的可行性。
