MODELING OF CDTE(111)B SI(001) INTERFACES

A detailed numerical examination is performed of a model of the CdTe(1 1 1)B/Si(0 0 1) interface previously proposed by Sporken et al. Total energies of supercells simulating several interface atomic configurat ions are calculated employing the extended bond orbital approximation and approximated moments methods. Results suggest that the most stable interfaces are formed when the Si substrate contains single monolayer steps. This is consistent with the observation that small substrate m iscut angles produce the highest-quality epilayers.