Abstract
Abstract 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.
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