Theory of the Physical Properties of Si Nanocrystals

Abstract

ABSTRACTThis paper reviews calculations concerning several aspects of silicon crystallites and their relevance for porous silicon. This begins with the optical properties of perfect crystallites: gap versus size, radiative recombination time, relative importance of phonon assisted transitions. A second part is devoted to the determination of the excitonic exchange splitting and of the Stokes shift which are found to bring a similar contribution (∼10 to 20 meV). The effect of surface defects like dangling bonds is then investigated with their contribution to the recombination time. The Auger non radiative recombination time is also calculated and found to be short (∼1 nsec). This is confirmed by some experiments on porous silicon which show a saturation effect of the photoluminescence under intense optical excitation or under cathodic polarization in aqueous solution, Auger recombination preventing the existence of more than one electron-hole pair per crystallite. Donor and acceptor impurities are studied in detail (screening of Coulomb potential, notion of ionization energy) with the conclusion that they are ionized. A final discussion shows the present level of understanding and identifies problems remaining to be solved.