Abstract

Optical second harmonic responses of ideal, monohydride, and 2×1 reconstructed Si(111) surfaces have been calculated by the full-potential linearized-augmented-plane-wave (FLAPW) method. The calculated nonlinear optical susceptibility elements for the ideal and 2×1-reconstructed surfaces as a function of the incident photon energy have prominent structures in the energy range below 2eV. This result is consistent with previous theoretical work [V. I. Gavrilenko and F. Rebentrost, Appl. Phys. A60, 143 (1997)]. It is suggested that these structures result from optical resonances associated with surface states of Si(111). The SH response of the 2×1-reconstructed surface as a function of the polarization angle of the incident light have also been calculated. The polarization angle dependence of the calculated SH intensity agrees well with the one measured by previous workers [T. F. Heinz, M. M. T. Loy, and W. A. Thompson, Phys. Rev. Lett. 54, 63 (1985)].

© 2002 Optical Society of America