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Exploring planar and nonplanar siligraphene: a first-principles study

机译：探索平面和非平面硅石墨烯：第一性原理研究

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Siligraphenes (g-SiC _( n ) and g-Si _( n ) C) are a novel family of two dimensional materials derived from the hybrid of graphene and silicene, which are expected to have excellent properties and versatile applications. It is generally assumed that g-SiC _( n ) is planar whereas g-Si _( n ) C is nonplanar. Based on first-principles calculations, we have explored the planarity and nonplanarity for g-SiC _( n ) and g-Si _( n ) C ( n = 3, 5, and 7). It is found that the silicene-like g-Si _(5) C and g-Si _(7) C, though buckled, are actually energetically quite close to their planar counterpart. We found a new high buckled g-Si _(7) C, which is much more stable and looks disordered. g-SiC _(7) , though accepted to be planar, is identified to be nonplanar in fact. We focused on the widely studied g-SiC _(7) to illustrate the difference induced by planarity and nonplanarity. The total energy calculation and phonon spectrum show that the nonplanar g-SiC _(7) is very energetically favorable and dynamically stable. The buckling leads to a considerable change in band structure, but the Dirac cones and the energy gap are still preserved. It is further found that g-SiC _(7) has valley-contrasting Berry curvatures, suggesting potential application of siligraphene in valleytronics. The planar and nonplanar g-SiC _(7) have quite similar lattice thermal properties, which are close to those of graphene. Our calculations indicate the importance of examination of the planarity and nonplanarity in the study of siligraphene.
机译：硅石墨烯（g-SiC_（n）和g-Si_（n）C）是一种新型的二维材料，其衍生自石墨烯和硅烯的杂化物，具有优异的性能和广泛的应用。通常假定g-SiC_（n）是平面的，而g-Si_（n）C是非平面的。基于第一性原理计算，我们研究了g-SiC _（n）和g-Si _（n）C（n = 3、5和7）的平面度和非平面度。已发现，尽管类似硅树脂的g-Si_（5）C和g-Si_（7）C弯曲，但实际上在能量上非常接近它们的平面对应物。我们发现了一种新的高屈曲g-Si _（7）C，它更加稳定并且看上去无序。 g-SiC_（7）虽然被认为是平面的，但实际上被确定为非平面的。我们重点研究了广泛研究的g-SiC_（7），以说明由平面性和非平面性引起的差异。总能量计算和声子谱表明，非平面g-SiC_（7）在能量上非常有利且动态稳定。屈曲导致能带结构发生很大变化，但狄拉克锥和能隙仍然保留。进一步发现，g-SiC_（7）具有与山谷相反的贝里曲率，表明硅石墨烯在山谷电子学中的潜在应用。平面和非平面g-SiC_（7）具有非常相似的晶格热性能，接近于石墨烯。我们的计算表明在研究硅石墨烯时检查平面度和非平面度的重要性。

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