Origin and evolution of photoluminescence from Si nanocrystals embedded in a SiO2 matrix

A detailed analysis of the photoluminescence (PL) from Si nanocrystals (NCs) embedded in a silicon-rich SiO2 matrix is reported. The PL spectra consist of three Gaussian bands (peaks A,B, and C), originated from the quantum confinement effect of Si NCs, the interface state effect between a Si NC and a SiO2 matrix, and the localized state transitions of amorphous Si clusters, respectively. The size and the surface chemistry of Si NCs are two major factors affecting the transition of the dominant PL origin from the quantum confinement effect to the interface state recombination. The larger the size of Si NCs and the higher the interface state density (in particular, Si = O bonds), the more beneficial for the interface state recombination process to surpass the quantum confinement process, in good agreement with Qin's prediction in Qin and Li [Phys. Rev. B 68, 85309 (2003)]. The realistic model of Si NCs embedded in a SiO2 matrix provides a firm theoretical support to explain the transition trend.