2D antiferromagnetic semiconducting FeCN with interesting properties.

Abstract

Two-dimensional magnetic materials have demonstrated favorable properties (e.g., 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 FeC3N2 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 (Eg) of 0.47 eV, a large magnetic moment of 3.15 μB, and a proper Néel temperature (TN) 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.