Condensed Matter Physics Commons^™

Synthesis, Characterization, And Simulation Of Two-Dimensional Materials, Lawrence Hudy

Theses and Dissertations

ABSTRACT

SYNTHESIS, CHARACTERIZATION, AND SIMULATION OF TWO-DIMENSIONAL MATERIALS

by

Lawrence Hudy

The University of Wisconsin-Milwaukee, 2023Under the Supervision of Professor Michael Weinert

This dissertation focuses on my journey through many aspects of surface science leading to the first principles investigation of transition metal dichalcogenides studying the impact of defects, twist, and decreasing interlayer separation to probe their effect on the electronic properties of these materials. My journey started out learning many aspects of material science such as methods for material synthesis and characterization but later ended on simulation of material properties using density functional theory. In the first experiments, we …

Two-Dimensional Crystal Phases Of Graphene Monoxide & Interaction Of Lithium With Graphene Monoxide, Danylo Radevych

Theses and Dissertations

This work explores the possible existence, properties, and potential applications of different polytypes of graphene monoxide (GmO) - two-dimensional crystalline monolayers composed of equal numbers of O and C atoms. In addition to previously experimentally discovered and theoretically modeled α phase, prediction and discovery of the second phase - β-GmO - is reported along with evaluation of six other possible phases. Structural parameters, electronic and mechanical properties of all the phases, including α-GmO, are determined using density functional calculations and compared. It is suggested that multiple phases of GmO can co-exist in the same composite, and developing a synthesis process …

Construction Of Zinc Oxide And Magnesium Oxide Heterostructures By Atomic Layer Deposition, Netra Sharma

Theses and Dissertations

Zinc oxide (ZnO) has gained wide technological interest due to its direct bandgap of ~3.37 eV and high exciton binding energy of ~60 meV and has exhibited promise for numerous electronics and opto-electronics applications. ZnO can also be alloyed with materials like magnesium oxide (MgO) to tailor the bandgap. Such heterostructures (Zn, Mg)O can be used in optoelectronic devices like quantum well lasers, photodetectors, etc.In this work, we studied the physical properties of zinc oxide (ZnO), magnesium oxide (MgO) and the heterostructures of zinc and magnesium oxide (Zn,Mg)O grown by atomic layer deposition (ALD) using a homemade viscous flow type …

Oxidation Resistance Of An Atomically Flat Cu(111) Surface: A First-Principles Study, Bipin Lamichhane

Theses and Dissertations

The first-principles calculation based on density functional theory (DFT) was used to study the oxidation resistance of atomically flat and atomic-step edges of Cu(111), diffusion of Cu atoms in different surfaces of alumina and interface properties of alumina and Cu(111), and magnetic properties of Mn-substituted strontium hexaferrite. The dissociation of oxygen molecules is the primary reason for the corrosion of metals, which deteriorates their application. Cu(111) flat surface, mono-atomic, and multi-atomic step edges were used to study oxygen diffusion. Penetration of oxygen on a Cu(111) flat surface requires high energy, indicating oxidation resistance. Our DFT result of oxygen diffusion into …

Using Superatomic Clusters And Charge Transfer Ligands To Control Electronic Characteristics Of Phosphorene Nanoribbons And Phosphorene Monolayer, Ryan Lambert

Theses and Dissertations

Phosphorene is a two-dimensional electron poor p-type semiconductor with high carrier mobility and great promise for applications in electronics and optoelectronics. As the main theme in this dissertation, the following work represents different investigations of various electronic properties associated with phosphorene. Most notable are the findings on charge transfer doping with metal-chalcogenide superatoms which displays novel control of the two most important properties of a semiconductor – the band gap energy and the nature of carriers. By tuning the width of the gap and p-/n-type character of conduction, we gain control over a material’s capacity to play a certain role …