Year: 2011
Author: Jian-Ming Xie
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 4 : pp. 342–351
Abstract
We comparatively study the electronic and magnetic properties of unpassivated (NP) and H-passivated (HP) ZnS nanowire (NWs) doped with one C (or N) atom in terms of the first-principle calculation. The result shows that C (or N) atom preferring to the surface position for both of the NP and HP NWs. All of the C-doped ZnS NWs show semiconductor character. The magnetic moments are mainly contributed by the C-2p orbital. The magnetic moments of the C, Zn, and S atoms in the super cell have the same direction, indicating FM coupling between them. While for N-doped ZnS NWs, it is interesting that an N atom substituting an S atom in the middle position of NP ZnS NWs change the host from semiconductor to metal. These results show that the doping atom, doping position, and surface condition can significantly change the properties of semiconducting ZnS NWs.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.123010.122710a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 4 : pp. 342–351
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: nanowires magnetic properties density functional theory.
Author Details
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Magnetism in undoped ZnS studied from density functional theory
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Wang, Ling-ling
Rong, Qing-Yan
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Journal of Applied Physics, Vol. 115 (2014), Iss. 21
https://doi.org/10.1063/1.4881501 [Citations: 34]