An extensive set of functional electronic properties depends on the electronic structure. These properties are directly connected to the reciprocal-space representation of electronic structure. However, there is a complementary, real-space perspective that is described by combinations of atomic orbitals. Atomic orbitals are the components of electronic structures, analogous to how...
Recent advances in high-performance computing have resulted in massive databases of materials properties calculated with techniques such as ab initio density functional theory. In fact, some of the largest of such databases have calculations of nearly all distinct, ordered, experimentally-reported compounds. This thesis discusses the application of data in one...
Modeling the mechanical performance of metal produced with additive manufacturing (AM) has proven to be a challenging task. In the as-built state, these materials have been shown to exhibit strong heterogeneity and anisotropy. Even after post-processing, such as heat treatment or hot isostatic pressing and depending on the alloy, some...
Organic solar cells (OSC) are a next generation solar energy technology that offers the advantages of scalable fabrication, light weight, flexibility, and earth-abundant starting materials. Despite tremendous advances in OSC power conversion efficiency (PCE) over the last decade, active layer material selection and optimization is still largely empirical. In order...
Use of bio-renewable polysaccharides to produce materials with a high technological impact has gained a lot of attention recently. Efforts have been made, for example to produce triboelectric generators from cotton, as well as, nanostructures of chitosan gels for drug delivery. Another well-known example is the use of β-Cyclodextrin (β...
This dissertation presents a comprehensive study of thin-film LiMn2O4 (LMO) cathodes applied in lithium ion batteries (LIBs). The primary aim was to establish fundamental understanding of the relationship between interfacial LMO chemistry/electrochemistry and its detrimental drawback, i.e. fast capacity fade over long term cycling, and then develop effective mitigation methods....
Solvent-rich polyelectrolyte complexes display a wide range of rheological properties, when different environmental parameters are applied. Due to the low energy barrier of the complexation (~10 kT), these materials possess tunable properties, with the states of these materials varying from Newtonian liquids to very tough hydrogels. This thesis aims to...
Localized corrosion involves the selective attack of a metal at a small, exposed site. This can be particularly devastating for load-bearing structures like bridges, which can fail catastrophically even with very little material loss. Unfortunately, such corrosion is very hard to prevent, predict, and detect. Corrosion can be prevented by...
The study of magnetic frustration has attracted considerable interest in the fields of materials science and condensed matter physics. Artificial Spin Ices (ASIs) are the primary systems in which magnetic frustration has been studied. To date, most studies on ASIs have been on fully periodic systems. In this thesis, we...
Plasmonic metasurfaces are leading the development of next-generation optical devices with unprecedented compactness and functionality. In contrast to bulk refractive optics, these planar surfaces manipulate light with rationally designed subwavelength building blocks. This thesis focus on how emerging materials and design methods advance the eld of metasurfaces. Chapter 1 reviews...