Abstract
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.
Highlights
The geometric and electronic properties of grain boundary (GB) in two-dimensional (2D) stanene have been investigated by first-principles calculations
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
Grain boundary (GB) defect observed in graphene is found to be a metallic wire,8 and it presents a tunable magnetism by GB lattice distortion,9 which may be crucial to the device application
Summary
The geometric and electronic properties of grain boundary (GB) in two-dimensional (2D) stanene have been investigated by first-principles calculations. Zhili Zhu,a Qiang Sun, and Yu Jiaa International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China (Received 8 December 2015; accepted 4 March 2016; published online 16 March 2016) These extended defects act as quasi-one-dimensional semiconductor or metallic wires depending on their geometric structures.
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