Room-temperature solution processed silicon nanocluster: Theory prediction and experiment achievement

We have presented in this work that silicon nanoclusters (Si NCs) embedded in silicon nitride ([Formula presented]) can be synthesized by vacuum ultra-violet irradiation of perhydropolysilazane (PHPS) at room temperature. The formation of Si NCs is first predicted by reactive molecular dynamics (ReaxFF-MD) simulations based on a self-developed Si/N/H force field. Then the existence of Si NCs is further verified by photoluminescence (PL) spectroscopy and Raman spectroscopy characterization. Additionally, the photochemical conversion mechanism of PHPS is examined. Moreover, it has been found based on Fourier transform infrared (FT-IR) measurements that [Formula presented] samples prepared with an intermediate irradiation time are the most readily to be oxidized, which can be attributed to the high concentration of the active group -[Formula presented], being consistent with the reaction mechanism. We have demonstrated that ReaxFF-MD simulation can be a powerful complement to experimental investigations in revealing the conversion mechanism of polymer precursor to ceramics at the atomic level.