Optical properties of isolated and interacting silicon quantum wires

We have studied the effect of hydrogen passivation and inter-wire interaction on the electronic structure and optical properties of nanoscale Si wires through two first-principle techniques: linear muffin tin orbitals method in the atomic sphere approximation (LMTO-ASA) and norm-conserving pseudopotential. We have considered free, partially and totally H-passivated [001] Si quantum wires with various rectangular cross-sections; moreover we have investigated the inter-wire interaction, by varying the wire density. The optical properties have been computed by evaluating the imaginary part of the dielectric function and the absorption coefficient. We find that wires with diameters as small as 10-25 Angstrom are active in the visible range. Inter-wire interaction leads to the presence of localized interface states which lower the bandgap energy. These results are important for the discussion about the dimensionality of confined Si quantum particles in porous Si and for the debate on quantum confinement models. (C) 1997 Elsevier Science S.A.