Electronic structure of filled tetrahedral semiconductors

摘要

We discuss the susceptibility of zinc-blende semiconductors to band-structure modification by insertion of small atoms at their tetrahedral interstitial states. GaP is found to become a direct-gap semiconductor with two He atoms present at its interstitial sites; Si does not. Analysis of the factors controlling these filling-induced electronic modifications allows us to predict that LiZnP [viewed as a zinc-blende-like (ZnP)– lattice partially filled with He-like Li+ interstitials], as well as other members of the Nowotny-Juza compounds AIBIICV, are likely to be a novel group of direct-gap semiconductors.