Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS

作者：Fan, S. W.^*; Huang, X. N.; Gao, G. Y.

来源：Journal of Superconductivity and Novel Magnetism, 2018, 31(5): 1443-1448.

DOI：10.1007/s10948-017-4346-4

• Magnetism
• Electronic structures
• Modified Becke-Johnson potential

Using the full-potential linearized augmented plane wave method, together with the generalized gradient approximation and modified Becke-Johnson as correlation potential, the electronic structures and magnetism for nitrogen-doped ZnS are investigated. Based on the generalized gradient approximation, calculations show nitrogen-substituting sulfur (N-S) would induce the ZnS to be paramagnetic metal. As the band gap increasing to the experimental results (obtained by the modified Becke-Johnson potential), the N-S defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single N-S defect is 0.85 mu (B). Positive chemical pair interactions imply that N-S defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with N-S defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with N-S defects could be fabricated experimentally.

• 出版日期2018-5
• 单位华中科技大学; 三峡大学