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Towards The Electronic Response Of Carbon-Based Van Der Waals Heterostructures In A Diamond Anvil Cell, George Thomas Foskaris

UNLV Theses, Dissertations, Professional Papers, and Capstones

The nanoscale regime of materials has been at the forefront of research and interest in condensed matter physics for many years. In a merger of the fields of two-dimensional (2D) materials and high pressure physics, we present an investigation of the electronic response of carbon-based, van der Waals (vdW) heterostructures in a diamond anvil cell (DAC). Combining these fields presents us with the ability to study the characteristics of such systems both optically, and through electrical transport. Properties such as conductance, band structure, and layer number are considered. The samples in this study are assembled using exfoliation and stacking techniques …

Ab Initio Studies Of Structure And Properties Of Group-Iv Monochalcogenide Monolayers, Shiva Prasad Poudel

Graduate Theses and Dissertations

The goal of this dissertation is to study the structure of ferroelectric group-IV monochalcogenide monolayers (MMLs) and their material properties. This work also established a new buckled honeycomb phase of these monolayers. Chapter 1 serves as an introduction where the motivation for these studies is established. In chapter 2, I used eight different exchange-correlation functionals (XC) to study the structure of these 2D ferroelectrics and found that their properties are independent of the choice of XC functionals. These findings reveal that the ground-state ferroelectric unit cell can be described by only five independent parameters, whereas their paraelectric (square or rectangular) …

Design, Fabrication, And Characterization Of An Array Of Graphene Based Variable Capacitors, Millicent Nkirote Gikunda

Graduate Theses and Dissertations

Since it was first isolated and characterized in 2004, graphene has shown the potential for a technological revolution. This is due to its amazing physical properties such as high electrical conductivity, high thermal conductivity, and extreme flexibility. Freestanding graphene membranes naturally possesses an intrinsic rippled structure, and these ripples are in constant random motion even room temperatures. Occasionally, the ripples undergo spontaneous buckling (change of curvature from concave to convex and vice versa) and the potential energy associated with this is a double well potential. This movement of graphene is a potential source of vibrational energy.

In this dissertation, we …

Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva

Dissertations, Master's Theses and Master's Reports

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …