A Primary Exploration to Quasi-Two-Dimensional Rare-Earth Ferromagnetic Particles: Holmium-Doped MoS2 Sheet as Room-Temperature Magnetic Semiconductor

Abstract: Recently, two-dimensional materials and nanoparticles with robust ferromagnetism are even of great interest to explore basic physics in nanoscale spintronics. More importantly, room-temperature magnetic semiconducting materials with high Curie temperature is essential for developing next-generation spintronic and quantum computing devices. Here, we develop a theoretical model on the basis of density functional theory calculations and the Ruderman-Kittel-Kasuya-Yoshida theory to predict the thermal stability of two-dimensional magnetic materials. Compared with other rare-earth (dysprosium (Dy) and erbium (Er)) and 3d (copper (Cu)) impurities, holmium-doped (Ho-doped) single-layer 1H-MoS2 is proposed as promising semiconductor with robust magnetism. The calculations at the level of hybrid HSE06 functional predict a Curie temperature much higher than room temperature. Ho-doped MoS2 sheet possesses fully spin-polarized valence and conduction bands, which is a prerequisite for flexible spintronic applications.