Date of Graduation

Fall 2020

Degree

Master of Science in Materials Science

Department

Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja

Keywords

kinetic monte carlo algorithm, atomic layer deposition, metal-oxide thin films, density functional theory, zinc-oxide, aluminum-oxide, computational materials physics

Subject Categories

Atomic, Molecular and Optical Physics | Nanoscience and Nanotechnology | Other Materials Science and Engineering | Quantum Physics | Semiconductor and Optical Materials | Statistical, Nonlinear, and Soft Matter Physics

Abstract

Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used to update the simulation clock. By using this KMC model to bridge the worlds of classical dynamics and quantum mechanics, this code can simulate physical processes that occur over time scales much longer than possible with other methods. This code has been used to demonstrate a relationship between deposition parameters and material properties including: the state of the initial surface, chamber pressure, temperature, mass gain, and atomic content which compare favorably with experimental results from the literature. The ZnO model is then combined with DFT calculations from Timo Weckman as a springboard to produce a novel KMC model capable of simulating the deposition of aluminum-oxide. These KMC investigations demonstrate the ability of this method to simulate multiple ALD techniques of interest to the materials science community.

Copyright

© David Tyler Magness

Available for download on Thursday, December 01, 2022

Open Access

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