Step-by-step simulations of diamond nucleation and growth on a silicon (001) surface

摘要

To pursue single-crystal diamond growth on silicon substrates, the mechanism of diamond nucleation and growth must be well understood. For this purpose, step-by-step depositions of hydrocarbon species on a silicon (001)-(2 × 1) surface were simulated based on a series of calculations using semi-empirical molecular orbital PM3 and density-functional theories. Molecular mechanics was also used to optimize the interface structure of a large cluster model in order to reveal the interface strain and bonding. It is shown that diamond can be coincidentally built on the silicon (001) surface in spite of the 3：2 lattice mismatch. Issues such as residual lattice mismatch, nucleation mode and surface roughness relating to single-crystal diamond growth are discussed.