硅纳米团簇对a-SiNx样品光学性质影响的理论研究
The Influence of Silicon Nanoclusters on the Optical Properties of a-SiNx Samples: A Theoretical Study
摘要：
通过从头计算，我们研究了纯a-SiN $_x$样品、$x \in [0.4, 1.8]$样品以及嵌入直径为$0.5 \leq d \leq 1.0$ nm的硅纳米团簇（NC）的样品的光学性质。在纯样品中，光吸收带隙和辐射复合率随Si-N键浓度的变化而变化。在存在的NC的样品的辐射率几乎不受影响，表明实验样品的强烈的光致发光主要是由于矩阵本身，而不是NC。此外，我们还证明了NC/基体界面处的Si-N-Si键在所观察到的光致发光趋势中的重要作用。
英文摘要：
By means of ab-initio calculations we investigate the optical properties of pure a-SiN$_x$ samples, with $x \in [0.4, 1.8]$, and samples embedding silicon nanoclusters (NCs) of diameter $0.5 \leq d \leq 1.0$ nm. In the pure samples the optical absorption gap and the radiative recombination rate vary according to the concentration of Si-N bonds. In the presence of NCs the radiative rate of the samples is barely affected, indicating that the intense photoluminescence of experimental samples is mostly due to the matrix itself rather than to the NCs. Besides, we evidence an important role of Si-N-Si bonds at the NC/matrix interface in the observed photoluminescence trend.
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