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Computational Modeling Of Electrical And Phonon Properties Of Skutterudites And Two-Dimensional Transition Metal Dichalcogenides, Izaak Gene Williamson

Boise State University Theses and Dissertations

This dissertation documents the computational modeling of skutterudite and two-dimensional transition metal dichalcogenide (2D TMD) materials for energy and electronic applications by analyzing the effects of materials doping and heterostructure formation on structural, energetic, electrical, phonon, and thermal properties. These topics remain largely unexplored and can accelerate materials development by providing insight on structure-properties-performance relationships.

Skutterudites are commonly studied for thermoelectric applications because they are low-cost, easy to process, and offer good intrinsic transport properties. They also exist as large, open structures which can be altered through filler atoms or substitutional dopants. A density functional theory (DFT)-based investigation of dopant …