Abstract
Metal−organic chemical vapor deposition (MOCVD) is a widely used method for the growth of compound semiconductor surfaces using gas-phase precursors. In this work, we have used density functional calculations and cluster models to investigate the growth of the In-rich indium phosphide surface resulting from the chemical reaction of InH3 with the P-rich (2 × 1) surface. In particular, the thermodynamics and kinetics of the individual steps involved in the growth are considered thoroughly. The highest barrier corresponds to the initial reaction involving InH3 dissociation on the phosphorus dimer. The detailed mechanisms as well as the energetics of the different steps are discussed.
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