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

Abstract

Abstract In this paper, the Te atoms of α- and β-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@α-Te2 and TM@β-Te2 (TM@α-Te1, TM@α-Te2, TM@β-Te1, and TM@β-Te2 stand for α- and β-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@α-Te2 system manifests half-metallic ferromagnetism property, and its Curie temperature is higher than room temperature. Both Mn@α-Te2 and Cr@β-Te2 exhibit dilute magnetic semiconductor properties with ferromagnetism states, while the Fe@β-Te2 displays the stable anti-ferromagnetism order. These excellent properties show that TM-doped tellurene systems have various potential applications in spintronics devices.