In present paper an innovative technique to reproduce the epitaxial growth results through lateral flow metal organic chemical vapor deposition (MOCVD) reactor process at atomistic scale is reported. It includes the equivalent MOCVD reactor geometry architecture of AIXTRON 200/4 RF-S horizontal flow reactor. The gas- and surface phase chemical reaction kinetics and thermodynamics are given due consideration in the present study without use of any continuum or fluid dynamics models. The optimum conditions are extracted by running design of experiments over TNL-EpiGrow simulator to achieve high crystalline quality aluminum nitride (AlN) films over Si (111) substrate. The impact of variation in precursor NH3 flow rates and carrier gas N2 pressure are used to predict the conditions to optimize the improved morphology and quality of the AlN films. The defects densities are characterized in terms of vacancies and dislocation densities. The roughness and lattice parameters are extracted. The growth rates obtained in present studies are compared against reported the similar experiments. The excellent agreement is observed between experimental and simulated results. The dislocation densities in grown samples are also found in good agreement with the similar experimental reported densities in each sample.
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