Data-driven Prediction of HSQ Polymer Structure and Silicon Nanocrystal Photoluminescence

Using this technique, we quantitatively model the relationship between precursor molar ratios, polymer structure (cage vs. network content), and photoluminescence quantum yield of alkyl-passivated silicon nanocrystals. We found that synthesis approaches to silsesquioxane polymers that use higher proportions of methanol and water in a trichlorosilane:water:methanol mixture result in larger amounts of network-type polymer structures, and that the network-type polymeric precursors yield silicon nanocrystals with higher photoluminescence quantum yields.

While polymer structure strongly correlates with precursor composition, the correlation with the photoluminescence quantum yield is weaker, suggesting other factors play a key role in the photoluminescent properties of silicon nanocrystals.