The practical importance for electronic industry of material systems which are compatible with standard Si processing technology the growth as well as the characterization of the Si_1-xC_x/Si structures have been extensively pursued in the last years. More recently, the optical and electronic properties of novel Si_1-xC_x and Si_1-x-yGe_xC_y alloy layers on Si substrates have attracted much interest. Such systems may provide high quality materials which extend the range of Si-based heterostructures. Nevertheless, the thermodynamic properties, stability and structure properties of Si_1-xC_x alloys is still not will understood.
In this work we report the theoretical study of epitaxialy strained Si_1-xC_x/Si(001) alloys. Our investigations were based on NVT molecular dynamic method with three-particle Tersoff's potential of interactions with mirror-boundary conditions.
It allows us to obtain information on the influence of external biaxial stress on the ordering. We calculated and analyzed the enthalpy of mixing epitaxialy strained ZB(zinc-blende)-ordered and RB(rhombohedral)-ordered Si_1-xC_x alloys. The bond-length of C-C, Si-C and Si-Si bonds as a function of the compositions is build by using the radial-distribution functions. The diagram of stability of ordered Si_1-xC_x/Si(001) alloys is studied. It's shown that ordered and biaxial strain increase the stability. In this way, we also gain further insight into the effect of biaxial strain and alloying on intrinsic properties of the silicon-carbon alloys materials. Our results are in a good agreement with recent experimental data.

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