First Principal Study for Concentration Profile of Mn Doped ZnSnAs2

Abstract

We report a detailed first principal spin-polarized density functional calculation for an electronic profile of Mn-doped ZnSnAs₂ by using full potential linearized augmented plane wave (FP-LAPW) and Tran-Blaha’s modified Becke-Johnson (TB-mBJ) functional approach. Mn doping in ZnSnAs₂ takes at Sn site and induces large magnetic moment. Mn replaces Sn by using a selective Mn doping mechanism which is fourth nearest neighbouring Sn Sites. Where Mn shows a 3d transition metal element with an oxidation state +4.  We find the half-metallic and high-spin ferromagnetic state in Mn-doped ZnSnAs₂ and it may be highly useful for spintronics applications. We also observed with increasing Mn concentration in ZnSnAs₂, bandgap increases in one magnetic state (down spin) with an average rate of 0.07 eV per percentage concentration of Mn while the magnetic momentum of the unit cell remains unchanged.