Atomistic Insights into the Growth Kinetics and Surface Chemistry of InGaAs in MOCVD

This dataset corresponds to the manuscript submitted to the 'Journal of Vacuum Science & Technology A' (Manuscript ID: ''JVA26-AR-00244''), which investigates the Metalorganic Chemical Vapor Deposition (MOCVD) growth mechanism of InGaAs via Density Functional Theory (DFT) simulations. The data was generated using the ''VASP'' software package and includes the complete set of input and output files—such as ''INCAR'', ''POSCAR'', ''KPOINTS'', ''OUTCAR'', and ''XDATCAR''—that document the atomic configurations, energetic parameters, and simulation trajectories. The calculations model the deposition process on a GaAs (001) substrate with a β₂ (2×2)-As surface reconstruction, utilizing trimethylindium (TMIn), trimethylgallium (TMGa), and arsine (AsH₃) as the respective precursors for In, Ga, and As.