Ab initio molecular-dynamics study of electronic and optical properties of silicon quantum wires: Orientational effects

We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical properties of light-emitting porous silicon. We study (111)-oriented wires and compare the present results with those previously obtained within the same theoretical framework for (001)-oriented wires [F. Buda, J. Kohanoff and M. Parrinello, Phys. Rev. Lett. 69, 1272 (1992)]. In analogy with the (001)-oriented wires and at variance with crystalline bulk silicon, we find that the (111)-oriented wires exhibit a direct gap at k=0, the value of which is largely enhanced with respect to that found in bulk silicon because of quantum confinement effects. The imaginary part of the dielectric function, for the external field polarized in the direction of the axis of the wires, shows features that, while being qualitatively similar to those observed for the (001) wires, are not present in the bulk. The main conclusion which emerges from the present study is that, if wires a few nanometers large are present in the porous material, they are optically active independent of their specific orientation. © 1996 The American Physical Society.