Grain boundary and its hydrogenated effect in stanene
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4944621 |
| Summary: | 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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| ISSN: | 2158-3226 |