Quantum Chemical Calculations of Nanoclusters in Si 1‐x Ge x and (Si 2 ) 1‐x (GaP) x Solid Solutions and Their Influence on Epitaxial Growth

ABSTRACT In this work, the growth mechanisms of Si 1‐x Ge x and (Si 2 ) 1‐x (GaP) x solid mixture crystals, based on Si, Ge, and GaP nanoclusters, are considered, and quantum‐chemical calculations are performed. Quantum chemical calculations determine the stable isomers of nanoclusters and their corresponding theoretical total energies, Gibbs free energies, and entropy changes. This study investigates the composition of the crystals and concludes that Ge is most likely present in the atomic and Ge 2 states in the silicon crystal lattice, in the Si 5 and Si 20 states in the Ge crystal lattice, and in the Si 2 state in the GaP crystal lattice. Energy‐dispersive X‐ray and ATR‐FTIR spectroscopy confirm the chemical composition and bonding of the experimentally obtained crystals.

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