GEOMETRIC MODELING OF THE DIAMOND BETA-SIC HETEROEPITAXIAL INTERFACE

A theoretical study of the diamond-beta-SiC heteroepitaxial interface has been conducted. The interfacial modeling was performed to examine the various combinations of like and unlike interfacial planes between diamond and beta-SiC based on a geometric criterion formulated in reciprocal space for minimization of interfacial misfit and strain energies. The modeling results indicated that the low index, unlike pair between diamond{114} and beta-SiC{221} has the greatest potential for minimizing the interfacial energy and, therefore, is strongly recommended for experimental investigations. The low index, like pairs between diamond and beta-SiC are next in potential, and diamond{100}-beta-SiC{100} heteroepitaxy has been confirmed experimentally. Other configurations yield high interfacial energies and are unlikely to occur in reality. The relatively high strain energy associated with the like pair heteroepitaxy can be relieved by the introduction of misfit dislocations at the interface. The calculated misfit dislocation densities agree well with the experimental measurements.