Co-doped silicon nanoparticles (NPs) are promising for the realization of novel biological and optoelectronic applications. Despite the scientific and technological interest, the structure of heavily co-doped Si NPs is still not very well understood. By means of first principles simulations, various spectroscopic quantities can be computed and compared to the corresponding experimental data. In this paper, we demonstrate that the calculated infrared spectra, photoluminescence spectra, and Raman spectra can provide valuable insights into the atomistic structure of co-doped Si NPs.

中文翻译：

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从第一原理到共掺杂硅纳米粒子的光致发光，红外和拉曼光谱

共掺杂的硅纳米粒子（NPs）有望实现新型的生物和光电应用。尽管有科学技术上的兴趣，但是仍然没有很好地理解重共掺杂的Si NP的结构。通过第一原理模拟，可以计算各种光谱量并将其与相应的实验数据进行比较。在本文中，我们证明了计算得到的红外光谱，光致发光光谱和拉曼光谱可以为共掺杂Si NPs的原子结构提供有价值的见解。