Computational Modeling of 2D Transition Metal Dichalcogenides by Atomic Layer Deposition

Faculty Mentor Information

Lan Li Elton Graugnard

Presentation Date

7-2017

Abstract

Targeted theme is Advanced Devices, Packaging, and Materials. The goal of this project is to investigate atomic layer deposition (ALD) of two-dimensional (2D) transition metal dichalcogenides (TMDs) using computational modeling. Our objective is to screen precursors specifically MoCl2 (III) Me2NC(NiPr)2, MoCl4 (V) Me2NC(NiPr)2, and MoF6 and run a series of energetic calculations. This data will show us how stable and reactive our precursors are and help develop new precursors for growing TMDs using ALD. TMDs have great potential for logic, memory, opto-electronic, energy harvesting, energy storage, and thermal management applications and devices.

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Computational Modeling of 2D Transition Metal Dichalcogenides by Atomic Layer Deposition

Targeted theme is Advanced Devices, Packaging, and Materials. The goal of this project is to investigate atomic layer deposition (ALD) of two-dimensional (2D) transition metal dichalcogenides (TMDs) using computational modeling. Our objective is to screen precursors specifically MoCl2 (III) Me2NC(NiPr)2, MoCl4 (V) Me2NC(NiPr)2, and MoF6 and run a series of energetic calculations. This data will show us how stable and reactive our precursors are and help develop new precursors for growing TMDs using ALD. TMDs have great potential for logic, memory, opto-electronic, energy harvesting, energy storage, and thermal management applications and devices.