Hydrogenation of silicene on Ag(111) and formation of half-silicane
Hydrogenation of silicene on Ag(111) and formation of half-silicane
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Ag(111)上硅烯的氢化并形成半硅烷
DOI：
10.1039/c7ta03791k
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发表时间：
2017
影响因子：
11.9
通讯作者：
Huang Baibiao
中科院分区：
文献类型：
--
作者：
Wei Wei;Dai Ying;Huang Baibiao
金属基底上硅烯的功能化是硅烯在未来纳米电子器件中应用的关键一步。我们发现 2√3 × 2√3R30° 硅烯和其他硅烯超结构（例如 √13 × √13R13.9° 和 4 × 4）的电子能带有相似之处，即硅烯 π 电子失去了二维（2D）蜂窝特征，而 σ 态相互作用较少且受到适度影响。在 Ag(111) 上形成具有完美 1 × 1 周期性的半硅，其中一个硅亚晶格容纳氢原子。氢化作用重新排列了Ag(111)上硅烯的面外屈曲，并且由于屈曲构型的变化，硅σ态的能量向费米能级(EF)升高。半硅的形成导致了一种具有大屈曲高度的新型硅烯单层。脱氢发生在中等温度下，表明这种均匀有序且可逆的氢化可能有助于调节硅烯的性质和可控的氢储存。
Functionalization of silicene on metal substrates represents a key step for applications of silicene in future nanoelectronic devices. We find similarities in the electronic bands of 2√3 × 2√3R30° silicene and other silicene superstructures such as √13 × √13R13.9° and 4 × 4, that is, silicene π electrons lose their two-dimensional (2D) honeycomb character while σ states turn out to be less interacting and moderately affected. Half-silicane with a prefect 1 × 1 periodicity is formed on Ag(111), with one silicon sublattice accommodating the hydrogen atoms. Hydrogenation rearranges the out-of-plane buckling of silicene on Ag(111), and the energy of silicon σ states is raised toward the Fermi level (EF) due to the change of the buckling configuration. The formation of half-silicane results in a new type of silicene monolayer with a large buckling height. Dehydrogenation occurs at moderate temperatures, demonstrating that such uniformly ordered and reversible hydrogenation may be useful for tuning the properties of silicene and for controllable hydrogen storage.