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The heat treatment was carried out to obtain partial austenitization microstructure and to cause zigzag configuration of grain boundaries.
If directly hydrogenating one side of group-IV monolayers, zigzag configuration is more likely to appear than chair and boat configurations.
Therefore, zigzag configuration, other than the most studied chair configuration, has the lowest formation energy among different configurations of one-side semihydrogenated group-IV monolayers.
A metallic nature was reported by Zhang et al. for semihydrogenated silicene with zigzag configuration [56], inconsistent with what we found.
The unit cell of semihydrogenated group-IV monolayers with boat or zigzag configuration is twice as large as the unit cell of chair configuration.
Semihydrogenation of boat configuration brings indirect band gaps (Fig. 6d, i), while semihydrogenation of zigzag configuration opens direct band gaps (Fig. 6e, j).
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Semihydrogenated silicene and germanene with boat and zigzag configurations are semiconducting.
One-side semihydrogenation with boat and zigzag configurations is only examined in silicene [56].
Band gaps of monolayer SiC and GeC decrease after semihydrogenation with boat and zigzag configurations.
They consist of multi-layer beams, of zigzag configurations, with rigid masses attached between the beams.
Among boat, chair, and zigzag configurations of both-side full hydrogenation, chair configuration has the lowest energy.
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