Diamond grain tilting, one of the central problems of diamond heteroepitaxy on silicon (001) surface, has been studied by means of atomic-force and high-resolution electron microscopic observations, and by theoretical simulation using the molecular-orbital method. It is shown that, due to interface mismatch-induced local lattice strain and three-dimensional stacking, diamond nucleation in small areas results naturally in grain tilting. For more perfect heteroepitaxy, nucleation with reduced silicon surface damage and over relatively large lateral domains is required.

• Received 3 April 1998

DOI:https://doi.org/10.1103/PhysRevB.58.15351