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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >A Muon Spectroscopic and Computational Study of the Microscopic Electronic Structure in Thermoelectric Hybrid Silicon Nanostructures
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A Muon Spectroscopic and Computational Study of the Microscopic Electronic Structure in Thermoelectric Hybrid Silicon Nanostructures

机译：热电杂交硅纳米结构中微观电子结构的μ子光谱与计算研究

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摘要

Phenylacetylene-capped silicon nanoparticles (Phenyl-SiNPs) have attracted interest as a novel thermoelectric material. Here, we report a combined muon spectroscopic (mu SR) and computational study of this material in solution to investigate the microscopic electronic structure of this system. For comparison, the model molecular compound tetrakis(2-phenylethynyl)silane has also been investigated. mu SR measurements have shown that the muon isotropic hyperfine coupling constant, A(mu), which depends on spin density at the muon, is greatly reduced for the Phenyl-SiNPs system when compared to the model compound. Results have also demonstrated that the temperature dependence of A(mu) for the Phenyl-SiNPs is of opposite sign and proportionally larger when compared to the model compound. Ab initio DFT methods have allowed us to determine the muon addition site in the model compound, while a wider computational study using both DFTB+ and CASTEP offers a qualitative explanation for the reduced coupling seen in the Phenyl-SiNPs system and also the contrasting temperature dependence of A(mu) for the two materials. Calculations suggest an increase in the density of electronic states at the energy level of the highest occupied molecular state for the Phenyl-SiNPs, even in the presence of an organic cap, suggesting a mechanism for enhanced electron transport in this system when compared to the tetrakis model compound.
机译：苯乙烯 - 封端的硅纳米颗粒（苯基 - SINPS）引起了利益作为新的热电材料。在这里，我们在解决方案中报告了一种组合的μON光谱（MU SR）和该材料的计算研究，以研究该系统的微观电子结构。为了比较，还研究了模型分子化合物四（2-苯基乙炔基）硅烷。 MU SR测量表明，与模型化合物相比，苯基 - SINPS系统大大降低了μON各向同性高浓度恒定恒定，a（mu），这取决于苯二酯系统。结果还表明，与模型化合物相比，苯基 - SINPS对苯基 - SINPS的温度依赖性是相反的符号和比例更大。 AB Initio DFT方法使我们能够确定模型化合物中的MUON加法部位，而使用DFTB +和Castep的更广泛的计算研究为苯基 - SINPS系统中看到的减少的耦合以及对比度温度依赖性提供了一种定性解释两种材料的（mu）。计算表明，即使在有机帽存在下，苯基 - SINPS的最高占用分子状态的能量水平的能量水平的密度也增加，这表明与TETRAKIS相比，该系统中的增强电子传输的机制模型化合物。

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