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Issue 16, 2015
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Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

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Abstract

The thermal stability of silicene/silicane nanoribbons (SSNRs) has been investigated by using density functional theory calculations, where silicane is the fully hydrogenated silicene. It was found that the minimum energy barriers for the diffusion of hydrogen atoms at the zigzag and armchair interfaces of SSNRs are 1.54 and 1.47 eV, respectively, while the diffusion of H atoms at both interfaces is always endothermic. Meanwhile, the minimum diffusion energy barriers of one H atom and two H atoms on pristine silicene are 0.73 and 0.87 eV, respectively. Therefore, the thermal stability of SSNRs can be significantly enhanced by increasing the hydrogen diffusion barriers through silicene/silicane interface engineering. In addition, the zigzag SSNR remains metallic, whereas the armchair SSNR is semiconducting. However, the silicene nanoribbons part-determine the metallic or semiconducting behaviour in the SSNRs. This work provides fundamental insights for the applications of SSNRs in electronic devices.

Graphical abstract: Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

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Publication details

The article was received on 09 Dec 2014, accepted on 28 Feb 2015 and first published on 03 Mar 2015


Article type: Paper
DOI: 10.1039/C4TC02829E
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Citation: J. Mater. Chem. C, 2015,3, 3954-3959
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    Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

    Q. G. Jiang, J. F. Zhang, Z. M. Ao and Y. P. Wu, J. Mater. Chem. C, 2015, 3, 3954
    DOI: 10.1039/C4TC02829E

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