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

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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.