Solid-state approach to the modelling of the host-guest optical systems

In the present work the influence of an organic host on the optical properties of a guest chrornophores is examined. The two different chromophores have been chosen, namely a silicon carbide (SiC) nanograin with size 1.9 nm and tile 9-(2,3-epoxypropyl)carbazole (EPK) which are inorganic and organic molecules, respectively. The SiC was embedded into poly(triethyl methacrylate) matrix. EPK molecules were investigated in epoxy resin. The considered systems were built using molecular dynamic simulations methods. UV-absorption spectra and first order nonlinear optical hyperpolarizability beta(zzz)(SHG) for considered host-guest systems were calculated at semi-empirical level. In both systems ail effect of the local field on the optical properties was taken into account. The electronic properties of chrornophores change under influence of host material. The most important changes one can observe for nonlinear optical properties than for linear ones. Additionally it was found that polymer background reconstructs the surface of tile SiC nanograin.