The structural, electronic, magnetic, and optical properties of the Cr-, Mo-, and W-doped ZnTe alloys

Abstract

The first-principle method is adopted to study doping of different atoms X (X = Cr, Mo, or W) in ZnTe compound. The spin-down bandgaps of the X-doped Zn0.96875X0.03125Te alloys are 1.368, 1.415, and 1.399 eV for X = Cr, Mo, and W, respectively. All the doped Zn0.96875X0.03125Te (X = Cr, Mo, or W) alloys presents half-metallic (HM) feature, which is different from the ZnTe semiconductor, thus the doped HM alloys are the potential materials for spintronic applications. The Cr-3d(t2g) and Te-5p spin-up states of the Zn0.96875Cr0.03125Te alloy intersect the Fermi level, but only the Mo-4d(t2g) and W-5d(t2g) spin-up states of the Zn0.96875Mo0.03125Te and Zn0.96875W0.03125Te alloys, respectively, intersect the Fermi level. For the Zn0.96875Cr0.03125Te alloy, the double-degenerate $$d_{yz}$$ and $$d_{xz}$$ spin-up states of Cr atom are occupied, but the undegenerated $$d_{xy}$$ states of Cr atom are unoccupied. But for Zn0.96875X0.03125Te (X = Mo or W) alloys, the threefold degenerate $$d_{xy}$$ , $$d_{yz}$$ , and $$d_{xz}$$ states of X atoms are half-occupied. All the X-doped Zn0.96875X0.03125Te (X = Cr, Mo, or W) alloys are magnetic with the total magnetic moments of 4.000 $$\mu_{{\text{B}}}$$ mainly contributed by the X atom and neighboring Te atoms. The doped Zn0.96875X0.03125Te (X = Cr, Mo, or W) alloys have promising applications in infrared devices.