期刊论文

Fan, Zhi-Qiang;Zhang, Zhen-Hua

英文

Organic Electronics

1566-1199

2020

84

105808

10.1016/j.orgel.2020.105808

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11674039 and 61771076 ), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant No. 18B157 ), the Postgraduate Scientific Research Innovation Project of Hunan Province (Grant No. CX2019703 ), and Open Research Fund of Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering (Grant No. 201904 ).

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Using non-equilibrium Green's function combined with density functional theory, we investigate spin-resolved transport properties of zigzag silicon carbon nanoribbons (zSiCNRs) with the different edge hydrogenations. The dual-hydrogenation on edge C or Si atoms all can break the magnetic degeneracy of zSiCNRs with mono-hydrogenation, and change it from the initial metallicity to halfmetallic behavior under the ferromagnetic state. Under the parallel magnetic configuration, the dual-hydrogenation on edge C or Si atoms of zSiCNR devices can induc...