INTERFACE STRUCTURES FOR EPITAXY OF DIAMOND ON SI(100)

Two new models for the atomic structure at the interface between a diamond (100) epitaxial overlayer in a ( 1 √2×1√2)R45 configuration on a Si(100) substrate are proposed. Quantum chemical atomic cluster calculations are reported to find optimised geometries for these models and to compare them energetically with a bulk-like interface model. It is found that the model with C-C dimer bridges in the first two atomic layers of the epitaxial film is most favourable and bonds strongly enough to the substrate to sustain epitaxial stretching up to a film thickness of seven atomic layers. © 1992.