Getting through the Nature of Silicene: An sp2-sp3 Two-Dimensional Silicon Nanosheet
Getting through the Nature of Silicene: An sp2-sp3 Two-Dimensional Silicon Nanosheet
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DOI：
10.1021/jp405642g
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发表时间：
2013-08-15
影响因子：
3.7
通讯作者：
Molle, Alessandro
中科院分区：
文献类型：
--
作者：
Cinquanta, Eugenio;Scalise, Emilio;Molle, Alessandro
通过结合实验技术和从头算密度泛函理论计算，我们描述了Si/Ag（111）二维系统的sp（2）-sp（3）形式的硅，其特征在于由衬底施加的约束提供的垂直扭曲的蜂窝晶格。拉曼光谱反映了由纯sp（2）杂化结构的屈曲诱导畸变产生的2D Si纳米片（NS）的多重杂化性质。我们发现，振动和电子性质的2D Si-NS紧密相连的屈曲安排。
By combining experimental techniques with ab initio density functional theory calculations, we describe the Si/Ag(111) 2D systems in terms of a sp(2)-sp(3) form of silicon characterized by a vertically distorted honeycomb lattice provided by the constraint imposed by the substrate. The Raman spectrum reflects the multihybridized nature of the 2D Si nanosheets (NSs) resulting from a buckling-induced distortion of a purely sp(2) hybridized structure. We show that vibrational and electronic properties of 2D Si-NSs are tightly linked to the buckling arrangement.