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Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin May 2021

Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin

Arts & Sciences Electronic Theses and Dissertations

The discovery of bronze as an alloy of copper and tin is arguably the earliest form of material design, dating back thousands of years. In contrast, two-dimensional materials are new to the 21st century. The research presented in this dissertation is at the intersection of alloying and two-dimensional materials. I specifically study a class of two-dimensional materials known as transition metal dichalcogenides (TMDCs). Because of the large number of transition metals, there are many combinations of TMDCs that can be alloyed, making experimental exploration of the phase space of possible alloys unwieldly. Instead, I have applied first-principles methods to study …


First-Principles Studies Of Anion Engineering In Functional Ceramics, Steven Timothy Hartman May 2020

First-Principles Studies Of Anion Engineering In Functional Ceramics, Steven Timothy Hartman

McKelvey School of Engineering Theses & Dissertations

Ceramic materials display a wide variety of valuable properties, such as ferroelectricity, superconductivity, and magnetic ordering, due to the partially covalent bonds which connect the cations and anions. While many breakthroughs have been made by mixing multiple cations on a sublattice, the equivalent mixed-anion ceramics have not received nearly as much attention, despite the key role the anion plays in the materials’ properties. There is great potential for functional ceramics design using anion engineering, which aims to tune the materials properties by adding and removing different types of anions in existing classes of ceramic materials. In this dissertation, I present …


Electronic Transport Behavior Of Adatom- And Nanoparticle-Decorated Graphene, Jamie Anne Elias May 2019

Electronic Transport Behavior Of Adatom- And Nanoparticle-Decorated Graphene, Jamie Anne Elias

Arts & Sciences Electronic Theses and Dissertations

To induce a non-negligible spin-orbit coupling in monolayer graphene, for the purposes of realizing the Kane-Mele Hamiltonian, transition metal adatoms have been deposited in dilute amounts by thermal evaporation in situ while holding the device temperature near 4K. Electronic transport studies including measurements such as gate voltage dependent conductivity and mobility, weak localization, high field magnetoresistance (Shubnikov de Haas oscillations), quantum Hall, and nonlocal voltage were performed at low temperature before and after sequential evaporations. Studies of tungsten adatoms are consistent with literature regarding other metal adatoms on graphene but were unsuccessful in producing a spin-orbit signature, at least partially …