Determining Minimum Energy Pathways of MoF6 Adsorption on Al2O3 Surfaces for Atomic Layer Deposition of MoS2

Faculty Mentor Information

Dr. Lan Li (Mentor), Boise State University

Abstract

The nanoelectronic and optoelectronic applications of two-dimensional transition metal dichalcogenides (TMDs) have resulted in innumerable experimental studies regarding their synthesis via scalable bottom-up methods, such as chemical vapor deposition (CVD) and atomic layer deposition (ALD). Compared to CVD, ALD allows for lower deposition temperatures and greater control of film thickness and conformality. Density functional theory may be utilized to study ALD processes by determining the reactions between precursors and the surface of a substrate. More specifically, the nudged elastic band (NEB) method is used to determine minimum energy pathways and saddle points, which also allows for the calculation of a reaction’s activation energy. In this study, the NEB method is utilized to determine and compare the minimum energy pathways of MoF6 adsorption on bare and hydroxylated Al2O3 substrates for ALD of MoS2. Additionally, adsorption energies of MoF6 on these Al2O3 substrates are calculated and discussed.

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Determining Minimum Energy Pathways of MoF6 Adsorption on Al2O3 Surfaces for Atomic Layer Deposition of MoS2

The nanoelectronic and optoelectronic applications of two-dimensional transition metal dichalcogenides (TMDs) have resulted in innumerable experimental studies regarding their synthesis via scalable bottom-up methods, such as chemical vapor deposition (CVD) and atomic layer deposition (ALD). Compared to CVD, ALD allows for lower deposition temperatures and greater control of film thickness and conformality. Density functional theory may be utilized to study ALD processes by determining the reactions between precursors and the surface of a substrate. More specifically, the nudged elastic band (NEB) method is used to determine minimum energy pathways and saddle points, which also allows for the calculation of a reaction’s activation energy. In this study, the NEB method is utilized to determine and compare the minimum energy pathways of MoF6 adsorption on bare and hydroxylated Al2O3 substrates for ALD of MoS2. Additionally, adsorption energies of MoF6 on these Al2O3 substrates are calculated and discussed.