First Principles Investigations of Optoelectronic and Magnetic Properties of Co-Doped Zinc Sulphide by 3d-Mts Elements

Abstract

The full-potential linearized augmented plane wave method (FP-LAPW) with generalized gradient approximation plus Hubbard parameter GGA+U as exchange-correlation potential has been applied to investigate the effects of 3d-Chromium, Cobalt co-doping ZnS on the electronic, magnetic, and optical properties in a cubic structure. The calculated lattice parameter of Zn14Co2S16 was in a good argument with the other theoretical calculation, and it was found to be increased by Cr co-doping. The electronic band structures, the total and partial densities of states (TDOS & PDOS) are calculated and represented. The Zn14Co2S16 shows a semiconductor character with a direct band gap. Hence, it saves the semiconductor character by Cr co-doping with some change in the value and the nature of the band gap. It increases by Cr co-doping in the spin-up direction. While, in the spin-down direction, it decreases and it transforms to an indirect band gap. Moreover, the calculation of the energy difference indicating the stability of the Zn14Co2S16 on the ferromagnetic phase (FM) with an interesting magnetic moment. While, the Zn14Co1Cr1S16 is more stable in the antiferromagnetic phase (AFM). The real and imaginary part of the dielectric function as refractive index and the absorption coefficient attains its maximum in the near UV-Visible region. This theoretical study intensifies the understanding of the novel performances of Cr and Co co-doped ZnS.

Keywords: ZnSDFTco-dopingelectronicmagneticoptic