Magnetic properties of first-row element-doped ZnS semiconductors : a density functional theory investigation
|Title:||Magnetic properties of first-row element-doped ZnS semiconductors : a density functional theory investigation||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2718||Date:||22-Sep-2009||Online since:||2011-01-14T14:53:31Z||Abstract:||Based on first-principles calculations, we have investigated the magnetic properties of the first-row element-doped ZnS semiconductors. Calculations reveal that Be, B, and C dopants can induce magnetic, while N cannot lead to spin polarization in ZnS. A possible explanation was rationalized from the elements’ electronegativity and interaction between dopant atoms and host atoms. The total magnetic moments are 2.00, 3.16, and 2.38 μB per 2 x 2 x 2 supercell for Be, B, and C doping, respectively, and ferromagnetic coupling is generally observed in these cases. The ferromagnetism of Be-, B-, and C-doped ZnS can be explained by hole-mediated s-p or p-p interactions’ coupling mechanisms. However, the clustering effect was found to be in Be-, B-, and C-doped ZnS but the degree is more obvious in the former two cases than in latter case. Analysis revealed that C-doped ZnS displays better potential ferromagnetic behavior than Be- and B-doped ZnS due to its half-metallic characteristic.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||American Physical Society||Journal:||Physical Review B||Volume:||80||Issue:||11||Start page:||115212||Copyright (published version):||2009 The American Physical Society||Keywords:||ZnS; Doped; Ferromagnetic coupling||Subject LCSH:||Zinc sulfide
|DOI:||10.1103/PHYSREVB.80.115212||Other versions:||http://link.aps.org/doi/10.1103/PhysRevB.80.115212||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
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