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Grain boundary and its hydrogenated effect in stanene
1.F. Zhu, W. Chen, Y. Xu, C. Gao, D. Guan, C. Liu, D. Qian, S. Zhang, and J. Jia, Nat. Mater. 14, 1020 (2015).
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11.Y. Shi, W. Zhou, A. Y. Lu, W. Fang, Y. H. Lee, A. L. Hsu, S. M. Kim, K. K. Kim, H. Y. Yang, L. J. Li, J. C. Idrobo, and J. Kong, Nano Lett. 12, 2784 (2012).
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The geometric and electronic properties of grain boundary(GB) in two-dimensional (2D) stanene have been investigated by first-principles calculations. Four typical GB structures with particularly low formation energies were found. These extended defects act as quasi-one-dimensional semiconductor or metallic wires depending on their geometric structures. Moreover, they are reactive and the adsorption of H atoms at the GB region is more stable than the stanene bulk region. A single H adsorption poses a drastic effect on the electronic behavior of GB defects, and the band structures can be tuned by the coverages of H adsorption at these GB defects in stanene. The present results indicate that GBs are important defects in stanene which may be useful for nanomaterial devices.
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