Theoretical study of quantum-confined band-edge shifts and radiative lifetimes in oxidized Si(001) quantum films: comparison with experiment for Si/SiO2 quantum wells

The electronic structure and radiative lifetimes of Si(001) quantum films terminated by SiO₄ tetrahedra, which simulate Si/SiO₂ quantum wells (QWs), are calculated by the extended Hückel-type non-orthogonal tight-binding method. It is found that calculated band-gap widenings and radiative lifetimes account for band-edge shifts and photoluminescence (PL) peak shifts and lifetimes measured in amorphous-Si/SiO₂ QWs, suggesting that quantum confinement effects on the extended band-edge states in the amorphous-Si layer are responsible for the observed results. However, it is shown that band-edge shifts and PL energies and lifetimes observed in crystalline-Si/SiO₂ QWs cannot be reproduced properly by the interface model proposed in this study, implying that further studies are needed on the atomic structure of the crystalline-Si/SiO₂ interface.