Screening of environmentally friendly quantum-nanocrystals for energy and bioimaging applications by combining experiment and theory with machine learning

我们研究了纳米粒子的电、光、磁和结构性质。特别是，我们研究了从块状纳米粒子到量子受限纳米粒子再到类分子结构(https://www.nature.com/articles/s41598-023-31989-8).的交叉我们可以表明，我们的准能带结构方法很好地捕捉到了这些区域。我们能够正确地分配量子受限纳米粒子中的“能带跃迁”，这允许与实验数据一致地将纳米粒子分类为直接半导体和间接半导体。此外，我们还研究了合金纳米晶在高温下的结构性质，我们可以证明它们在高温下仍然保持稳定，这对未来集成到硅基电子设备中是很重要的。同样，在环境条件下，表面功能化即使在较长的时间内也保持稳定。目前仍在研究具有核壳结构的超小硅锡纳米颗粒。

We study the electronic, optical, magnetic and structural properties of nanoparticles. In particular we investigated the cross-over from bulk to quantum-confined nanoparticles to molecular like structures (https://www.nature.com/articles/s41598-023-31989-8). We could show that our quasi-band structure approach captures these regimes well. We were able to correctly assign "band transitions" in quantum-confined nanoparticles, which allows to, consistent with experimental data, to classify nanoparticles into direct and in-direct semiconductors. Moreover we investigated the structural properties of alloyed nanocrystals for high temperatures and we could show that they remain stable even at high temperatures, which is important for future integration into silicon-based electronics. Similarly surface functionalization remains stable even for long periods under ambient conditions.Still ongoing research studies the ultra-small silicon-tin nanoparticles with core-shell structure.