Mechanical Engineering Commons^™

First-Principles Studies Of Nucleation Of Atomic-Layered Molybdenum Disulfide By Atomic Layer Deposition, Matthew Lawson

Boise State University Theses and Dissertations

This dissertation implements first-principles calculations to understand the nucleation mechanisms for atomic layer deposition (ALD) of molybdenum disulfide (MoS₂) using MoF₆ and H₂S precursors. ALD is a self-limiting process that can deposit a range of materials at the nanoscale, while maintaining chemical stoichiometry, atomic scale thickness control, and can conform to high-aspect ratio substrate designs. ALD is extremely sensitive to surface chemistry and morphology; therefore, it is critical to understand how these factors control deposition.

Density functional theory (DFT) was used to understand what factors can control the nucleation for ALD of MoS₂ using …