Electronic structures and magnetic behavior of Al-, Si-, P- and Cl-doped ZnS

Abstract

Electronic and magnetic properties of ZnS doped with nonmagnetic elements Al, Si, P and Cl are calculated using density functional theory (DFT) with the generalized gradient approximation plus the modified Becke-Johnson potential (GGA+mBJ). The calculations reveal that Al-, Si- and P-doped ZnS exhibit half-metallic behavior with a total magnetic moment of 3.0, 2.0 and 1.0 μΒ respectively, while Cl-doped ZnS remains nonmagnetic. The spin-polarized electronic band structures calculations show that dopants induce impurity bands in ZnS band gap, reducing the gap value from 3.52 eV to 2.51, 2.83 and 3.35 eV for Al-, Si- and P-doped ZnS respectively. Besides, the defect formation energies calculations show that Al-, Si- and P-doped ZnS could be realized experimentally under the Zn-rich condition. Consequently, Al, Si and P could be promising nonmagnetic dopants to get ZnS-based diluted magnetic semiconductor (DMS).