Ab initio determination of kinetics for atomic layer deposition modeling

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.

Department dc:contributor.department

Chemical Engineering

Year dc:date.issued

2014

Author dc:creator

• Remmers, Elizabeth

Advisor dc:contributor.advisor

• Adomaitis, Raymond A

Language dc:language.iso

en

Identifier

https://doi.org/10.13016/M2QW4N

OAI identifier oai:identifier

oai:drum.lib.umd.edu:1903/16124