A DFT study on the effect of surface termination in CdTe (111)/α-Al2O3 (0001) heteroepitaxy

The heteroepitaxial growth of thin films on complex oxide substrates is highly dependent on chemical interactions in the interfacial material layers. We use first-principle density functional theory calculations to investigate the effect of alterations in the substrate termination in CdTe heteroepitaxy on c-plane sapphire, i. e., α-Al2O3 (0001). Comparing to previous experimental results, we rationalize the observations that an artificial …