The reciprocal correlation between magnetic and structural, electronic, optical properties of DMS of Zn1-xSMnx

Abstract We perform first principles calculations within the spin density functional theory to study the influence of spin magnetic configuration on the structural properties of diluted magnetic semiconductors Zn 1-x SMn x with the different concentrations of manganese Mn. The magnetic structural optimizations show that the antiferromagnetic state is the most stable configuration. Moreover, the electronic and optical properties are studied for Zn 1-x SMn x with 0% and 25% concentrations of Mn. To improve the values of energy band gaps, the option namely the modified Becke-Johnson mBJ exchange potential approximation is used to investigate the electronic spin polarized band structure of Zn 1-x SMn x and the nonmagnetic parent element of ZnS. For this latter, the effect of pressure and temperature on the energy band gaps is studied. In particular, the dependence of energies band gaps on temperature is investigated and the behavior of this variation is compatible to the experimental results under the annealing effect. Furthermore, ZnS is found to exhibit features of both direct and indirect band-gap semiconductor depending on the applied pressure. The total and partial densities are analyzed. The magnetic moments are calculated thru two methods. The results present great potential applications in optoelectronic devices particularly in magneto-electronic devices and spintronics materials technology.