Engineering the semiconductor/oxide interaction for stacking twin suppression in single crystalline epitaxial silicon(111)/insulator/Si(111) heterostructures

The integration of alternative semiconductor layers on the Si material platform via oxide heterostructures is of interest to increase the performance and/or functionality of future Si-based integrated circuits. The single crystalline quality of epitaxial (epi) semiconductor-insulator-Si heterostructures is however limited by too high defect densities, mainly due to a lack of knowledge about the fundamental physics of the heteroepitaxy mechanisms at work. To shed light on the physics of stacking twin formation as one of the major defect mechanisms in (111)-oriented fcc-related heterostructures on Si(111), we report a detailed experimental and theoretical study on the structure and defect properties of epi-Si(111)/Y2O3/ Pr2O3/Si(111) heterostructures. Synchrotron radiation-grazing incidence x-ray diffraction (SR-GIXRD) proves that the engineered Y2O3/Pr2O3 buffer dielectric heterostructure on Si(111) allows control of the stacking sequence of the overgrowing single crystalline epi-Si(111) layers. The epitaxy relationship of the epi-Si(111)/insulator/Si(111) heterostructure is characterized by a type A/B/A stacking configuration. Theoretical ab initio calculations show that this stacking sequence control of the heterostructure is mainly achieved by electrostatic interaction effects across the ionic oxide/covalent Si interface (IF). Transmission electron microscopy (TEM) studies detect only a small population of misaligned type B epi-Si(111) stacking twins whose location is limited to the oxide/epi-Si IF region. Engineering the oxide/semiconductor IF physics by using tailored oxide systems opens thus a promising approach to grow heterostructures with well-controlled properties.