First-principles study on the magnetic property of C-doped wurtzite ZnS |
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Authors: | Hongxia Chen |
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Institution: | College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002, PR China |
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Abstract: | We have studied the structure, electronic and magnetic properties of wurtzite (WZ) ZnS semiconductor doped with one or two C atoms using first-principles calculations. The moderate formation energy implied that C-doped ZnS could be fabricated experimentally. The total magnetic moment of the 72 atom super cell was 2.02μB, mainly due to the 2p component of the C atom. Electronic structures showed ZnS doped with C atom was p-type half-metallic ferromagnetic (FM) semiconductor and hole mediation was responsible for the ferromagnetism. The large energy difference (154 meV) between the FM and antiferromagnetic (AFM) state implied room-temperature ferromagnetism for C-doped WZ ZnS, which has great potential in spintronic devices. |
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Keywords: | Density functional theory Half-metallic Magnetic property |
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