The electronic and optical properties of silicon nanoclusters: absorption and emission

Abstract The electronic and optical properties of silicon nanocrystals passivated with hydrogen and oxygen have been investigated both in the ground- and in an excited-state configuration, through different ab-initio techniques. The presence of an electron–hole pair leads to a strong interplay between the structural and optical properties of the system. The structural distortion of the nanocrystals induced by an electronic excitation is analysed together with the role of the symmetry constraint during the relaxation. The structural distortion can account for the experimentally observed Stokes Shift. Size-related aspects are also analysed and discussed.