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题名: Half-Metallicity in Co-Doped WSe2 Nanoribbons
作者: Xu, Runzhang;  Liu, Bilu;  Zou, Xiaolong;  Cheng, Hui-Ming
发表日期: 2017-11-8
摘要: The recent development of two-dimensional transition-metal dichalcogenides in electronics and optoelelectronics has triggered the exploration in spintronics, with high demand in search for half-metallicity in these systems. Here, through density functional theory (DFT) calculations, we predict robust half metallic behaviors in Co-edge-doped WSe2 nanoribbons (NRs). With electrons partially occupying the antibonding state consisting of Co 3d(yz) and Se 4p(z) orbitals, the system becomes spin-polarized due to the defect-state-induced Stoner effect and the strong exchange splitting eventually gives rise to the half-metallicity. The half-metal gap reaches 0.15 eV on the DFT generalized gradient approximation level and increases significantly to 0.67 eV using hybrid functional. Furthermore, we find that the half-metallicity sustains even under large external strain and relatively low edge doping concentration, which promises the potential of such Co-edge-doped WSe2 NRs in spintronics applications.
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Recommended Citation:
Xu, Runzhang,Liu, Bilu,Zou, Xiaolong,et al. Half-metallicity In Co-doped Wse2 Nanoribbons[J]. Amer Chemical Soc,2017,9(44):38796-38801.

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