First Principal Study for Concentration Profile of Mn Doped ZnSnAs2

Anuj Kumar; Aman Kumar; Sandeep Kumar Pundir; Nempal Singh

Autori

Anuj Kumar [1]- Department of Physics, School of Applied Sciences, Shri Venkateshwara University, NH-24, Gajraula, 244236, Uttar Pradesh, India [2]- Department of Physics, Mahamaya Government Degree College, NH-74, Bijnor, 246747, Uttar Pradesh, India https://orcid.org/0000-0003-3372-3718
Aman Kumar Department of Physics, Keral Verma Subharti College of Science, Swami Vivekanand Subharti University, NH-58, Meerut, 250005, Uttar Pradesh, India
Sandeep Kumar Pundir Department of Physics, Lucknow University, University Road, Lucknow, 226007, Uttar Pradesh, India https://orcid.org/0000-0003-0164-795X
Nempal Singh Department of Physics, School of Applied Sciences, Shri Venkateshwara University, NH-24, Gajraula, 244236, Uttar Pradesh, India https://orcid.org/0000-0002-6271-5007

Cuvinte cheie:

Supercell, Degenerate Semiconductor, Band Gap, Ferromagnetism

Rezumat

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.