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首页> 外文期刊>Nanotechnology >Scanning tunnelling spectroscopy and ab initio calculations of single-walled carbon nanotubes interfaced with highly doped hydrogen-passivated Si(100) substrates
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Scanning tunnelling spectroscopy and ab initio calculations of single-walled carbon nanotubes interfaced with highly doped hydrogen-passivated Si(100) substrates

机译：单壁碳纳米管与高掺杂氢钝化Si（100）衬底对接的扫描隧道光谱和从头计算

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摘要

The electronic properties of isolated single-walled carbon nanotubes (SWNTs) adsorbed onto n- and p-doped hydrogen-passivated Si(100) surfaces are studied by ultrahigh vacuum scanning tunnelling spectroscopy and ab initio density-functional methods. SWNTs identified as semiconductors (s-SWNTs) have well-defined conduction and valence band edges separated by a approx =1 eV gap, with the mid-gap Fermi level implying that the s-SWNTs are undoped. Relative s-SWNT/H-Si(100) band alignments inferred from d//dV plots are sensitive to the polarity of the substrate doping. Band structure calculations for a (12,4) s-SWNT corroborate experimental data: n-type (p-type) doping of the substrate leads to a shift of the surface bands lower (higher) in energy relative to those of the s-SWNT. The adsorption energy and charge transfer calculated for the (12,4) s-SWNT physisorbed onto H-Si(100) are considerably less than values reported for the same tube on unpassivated Si(100) and are registration independent. The atomistic results presented here have critical implications to hybrid electronic and photonic devices that rely upon a direct interface between a SWNT and a technologically relevant semiconductor such as Si or GaAs.
机译：通过超高真空扫描隧道光谱法和从头算密度函数方法研究了吸附在n和p掺杂的氢钝化Si（100）表面上的孤立单壁碳纳米管（SWNTs）的电子性能。被识别为半导体（s-SWNTs）的SWNT具有定义明确的导带和价带边缘，它们之间的间隔为大约= 1 eV间隙，中间能隙的费米能级意味着s-SWNT没有掺杂。从d // dV图推断出的相对s-SWNT / H-Si（100）能带排列对衬底掺杂的极性很敏感。 （12,4）s-SWNT的能带结构计算证实了实验数据：衬底的n型（p型）掺杂导致相对于s-SWNT的能量较低（较高）的表面带发生位移。 SWNT。对于物理吸附在H-Si（100）上的（12,4）s-SWNT计算得出的吸附能和电荷转移比未钝化Si（100）上同一管的报告值要小得多，并且与配准无关。此处呈现的原子结果对依赖于SWNT与技术上相关的半导体（例如Si或GaAs）之间直接接口的混合电子和光子器件具有关键意义。

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