Strain-improved electronic and magnetic properties of V-, Cr-, Mn- and Fe-doped α- and β-tellurene

Abstract

The effect of biaxial strain on the electronic and magnetic properties of V-, Cr-, Mn- and Fe-doped α- and β-tellurene was researched by the first-principles calculations. Under the strains from −6% to 6%, the bandgap of α- and β-tellurene changes obviously, and the strained α- and β-tellurene systems keep the characteristic of non-magnetic semiconductors. Unstrained α- and β-tellurene structures doped with V, Cr, Mn and Fe atoms show different electronic properties and magnetic moments. The transition metal (TM) doped tellurene structures undergo the transformations with magnetic half-metallic-magnetic metal-magnetic semiconductor under −6% to 6% strains. Except for Mn-doped β-tellurene, the magnetic moments of other TM-doped tellurene have little change under different strains. The magnetic moment of Mn-doped β-tellurene suddenly decreases from 5μB to 2μB under the −4% and −6% strains. This is mainly due to decreasing TM-Te bond lengths and increasing interaction between TM and Te atoms under the large strains. In conclusion, TM doping and strain-engineering can effectively inject magnetic and change the magnetic moment and electronic properties of tellurene. These results have important guiding significance for the further experimental research of tellurene-based spintronics and magnetic devices.