Thermoelectric devices convert between temperature gradients and electricity, implying numerous applications, such as powering exploratory space vehicles, industrial waste-heat recovery, and solid- state refrigeration. Thermoelectric devices consist of doped p-type and n-type semiconductor legs, and the overall device efficiency depends on the transport properties of these semiconductor materials. High-performing thermoelectric...
The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially
energetic stability, from first principles with density functional theory (DFT). However,
DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially
in high...
The on-going demand for miniaturized optical and on-chip photonic systems of the future has led to a few potential solutions in the literature. Recent advances in van der Waals and 2-dimensional materials signal a bright future for the next generation, compact electronic and photonic devices. With reduced dimensionality and material...
Atomistic methods offer a powerful set of tools in the study of materials systems, as they allow materials scientists to ask questions with a high degree of specificity. They are well suited for studying and designing energy materials, critical due to the climate crisis, in part due to their ability...
A fundamental materials science question is “why and how will this material form?” The experimental,computation, and time resources necessary to answer this question consume significant resources due to the
predominantly trial-and-error based approaches common in materials research. This dissertation reintroduces
a number of fundamental thermodynamics-based tools for the study of...
Understanding organization of soft materials on mesoscopic and nanoscopic scales is importantfor materials design. In this regard, non-van der Waals interactions such as hydrogen
bonding and electrostatic interactions offer great opportunities due to the richness and diversity
in morphological structures they produce. The primary reason for this is that these...
Since its introduction as an artist’s pigment in the earth 20th century, titanium white has become one of the most common white pigments. The early formulations of titanium white contained anatase, which has been studied to facilitate degradation of oil paint under UV illumination. Around the 1940s production shifted to...
Wireless power strategies are critical to system level implementation of bio-integrated devices. To achieve mechanically robust, manufacturable systems, batteries are often integrated as an on-board power source to support sensing, wireless communication and signal conditioning. Unfortunately, most sources of battery power use hazardous and environmentally harmful materials, which frustrate incorporation...
Biomineralization relies on the regulation of localized environments to control how minerals are formed. Through the use of confinement and specific additives, the organism is able to change the energy landscape of nucleation and growth to build single crystals with unusual morphologies. In order to better understand the environments in...
Industrial processes heavily rely on catalysts to control product selectivity and lower energy barriers required for chemical transformations. Catalysts are most commonly solid heterogeneous catalysts that facilitate separations from reaction mixtures and enhance recyclability. Heterogeneous catalysts used in industrial processes exhibit efficacious results, but in certain instances drawing structure-function relationships...