Electronic and magnetic properties of X-doped (X=V, Cr, Mn, and Fe) tellurene for the 2D spintronic device: Insights from the first-principles calculations

In this paper, the Te atoms of alpha- and beta-tellurene are replaced with transition metal (TM = V, Cr, Mn, and Fe). The electronic and magnetic properties of doping configurations are explored through the first-principles calculations. The Te atom in the second layer is always easier replaced by the TM atom than that in the first layer. The magnetic moments are mainly contributed by impurity atoms for all TM@alpha-Te-2 and TM@beta-Te-2 (TM@alpha-Te-1, TM@alpha-Te-2, TM@beta-Te-1, and TM@beta-Te-2 stand for alpha- and beta-tellurene doped with different TM atoms in the first and second layers, respectively). The magnetic coupling interaction is also affected by different impurity atoms and doping configurations. The V@alpha-Te-2 system manifests half-metallic ferromagnetism property, and its Curie temperature is higher than room temperature. Both Mn@alpha-Te-2 and Cr@beta-Te-2 exhibit dilute magnetic semi-conductor properties with ferromagnetism states, while the Fe@beta-Te-2 displays the stable anti-ferromagnetism order. These excellent properties show that TM-doped tellurene systems have various potential applications in spintronics devices.