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

摘要: Abstract In this paper, the Te atoms of α- and β-tellurene are replaced with transition metal (TM = V, Cr, Mn, Fe). The electronic magnetic properties doping configurations explored through first-principles calculations. atom in second layer is always easier by TM than that first layer. moments mainly contributed impurity for all TM@α-Te2 TM@β-Te2 (TM@α-Te1, TM@α-Te2, TM@β-Te1, stand doped different layers, respectively). coupling interaction also affected configurations. V@α-Te2 system manifests half-metallic ferromagnetism property, its Curie temperature higher room temperature. Both Mn@α-Te2 Cr@β-Te2 exhibit dilute semiconductor states, while Fe@β-Te2 displays stable anti-ferromagnetism order. These excellent show TM-doped tellurene systems have various potential applications spintronics devices.