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    Ab initio determination of kinetics for atomic layer deposition modeling

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    Remmers_umd_0117N_15865.pdf (428.5Kb)
    No. of downloads: 289

    Date
    2014
    Author
    Remmers, Elizabeth
    Advisor
    Adomaitis, Raymond A
    DRUM DOI
    https://doi.org/10.13016/M2QW4N
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    Abstract
    A first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.
    URI
    http://hdl.handle.net/1903/16124
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    • Chemical and Biomolecular Engineering Theses and Dissertations
    • UMD Theses and Dissertations

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    DRUM is brought to you by the University of Maryland Libraries
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