Hao Nguyen
My research currently has two focus areas. The first is the development and deterministic positioning of giant core/shell quantum dots for integration into photonic nanobeam cavities to achieve strong light-matter coupling for quantum applications. My second project involved the use of machine learning as a tool in nanomaterial synthesis. Understanding hidden mechanisms of nanomaterial synthesis will help design new environmentally friendly synthetic routes and realize 'green' precursors for these processes. Advisor: Brandi Cossairt - Chemistry...
Ben Mitchell
Heterogenous catalysis is of fundamental importance to the chemical and energy industries and developing next generation catalytic systems will be essential for the transition to a sustainable future. However, comprehensive understanding of the physical processes occurring at catalytic interfaces, an essential criterion for innovation, is a challenge due to difficulties in obtaining atom level insights from modern surface spectroscopies. My research has focused on the development of atomically precise molecular nanoclusters which feature well-defined, substrate-accessible active sites in contact with a [CoSe] inorganic cluster, effectively mimicking a catalytic interface. Using strategies available to molecular chemists I can probe the dynamic substrate/active site/support interactions and...
Xuetao Ma
Bulk materials at the 2D limit can host untrivial electronic properties. My research works on exfoliating bulk topological materials, building those materials into nanodevices, and studying their transport properties under extreme conditions such as low temperature, high pressure, and strain. I have developed techniques that can apply pressure or strain to 2D nanodevices that are compatible with low-temperature measurements. Those techniques provide new tuning knobs to transport measurements so we can tune the strength of existing untrivial states and discover new states. Advisor: Matthew Yankowitz - Physics...
Xiaolin Liu
To efficiently utilize solar power, the energies absorbed by molecules must be channeled somewhere else for energy storage or catalysis. Bimetallic complexes where some conjugate ligand connects the two metal centers are the simplest models for multi-metallic complexes occurring in natural photosynthesis systems. I study the charge and energy transfer processes in these systems using real-time and Ehrenfest dynamics methods to facilitate the better design of solar cells and photocatalysts. The other project of mine involves developing a highly accurate relativistic wavefunction method (exact two-component equation-of-motion coupled-cluster) to study K- and L-edge spectroscopy of small molecules. Advisor: Xiaosong Li - Chemistry...
Ben Link
My research is centered on leveraging computational chemistry for rational design and specific description of electronic and nuclear excitations. Specifically, my research centers on using the nuclear-electronic orbital (NEO) method to treat select nuclei, usually hydrogen, on the same footing as electrons. This allows us to study quantum nuclear effects and their role in processes necessary for many energy processes both in nature and in alternative energy sources, including proton-coupled electron transfer (PCET) and excited-state intramolecular proton transfer (ESIPT) events. Understanding these processes allows for theoretical studies of dye-sensitized solar cells, and can allow for predicting higher efficiency and lower cost of photoelectric upconversion. Advisor:...
Adelaide Levenson
There is currently no effective way to controllably access polymeric macrocycles for soft mesoporous materials for use in energy storage. An advantage of using block bottlebrush polymers (BBPs) for such applications is their ability to phase separate and self-assemble. Rather than lamellar sheets formed via the self-assembly of linear block BBPs, exploiting the self-assembly of cyclic block BBPs could result in the formation of mesopores and channels. Additionally, the use of cyclic polymers for these materials increases processability due to a lower viscosity and higher thermal stability compared to their linear counterparts. My research will focus on the production of cyclic bottlebrush polymers via...
Eric Lester
My research aims to study electrical transport in two-dimensional (2D) materials and 2D heterostructures. Particularly, I am interested in the 2D topological insulator WTe2 and its complex interactions with graphene. I have also been developing a two-axis rotator for use on a dilution refrigerator to study magnetic anisotropy of low-dimensional materials below 1 Kelvin. My research on highly anisotropic materials like WTe2 is primarily concerned with fundamental physical mechanisms, and it is my hope that by gaining a better understanding of these materials, new applications can be discovered as well. These include highly efficient, atomically-thin thermoelectric devices for use in energy and heat efficient microelectronic...
Rose Lee
With the role of lithium-based batteries escalating in an increasingly electrified economy, it is critical to fully understand the factors that affect battery performance and limit battery longevity. However, the complexities of battery chemistries often lead to fundamental half-cell studies that do not fully capture the complicated interactions within the full-cell batteries powering society. This project aims to develop a non-destructive method of monitoring the performance of individual electrodes in the full-cell through experimentally-validated battery modelling. This full-cell model connects two physics-based half-cell models that disaggregates its respective electrode response into the individual solid-state reactions occurring in the electrode, which are each described by...
Phuong Le
Electrically conductive metal-organic frameworks (MOFs) show promise for diverse electrochemical applications including electrochemical sensing, energy storage, conversion, and separations. However, most MOFs are synthesized as poorly processable powders, hindering device integration. The Xiao lab has recently developed conjugated metal-organic macrocycles that combine the porosity and rapid charge transport found in conductive MOFs with the processability of organic polymers. I have expanded upon this work by developing new macrocycles with the use of nitrogen-based bridging ligands, rather than the original oxygen-based system. Ultimately, my research will establish semiconducting macrocycles as a rich and diverse family of materials. Advisor: Dianne Xiao - Chemistry...
Nisarg Joshi
The ultimate goal of my research is to develop new simulation tools to study electrolyte degradation in condensed phases at interfaces. Unfortunately, current methods are either too expensive (ab initio MD) or inaccurate (semi empirical). Therefore, I have been working on developing machine learning potentials (MLP) for molecules which offer greater accuracy while also being able to simulate larger, more relevant systems. Furthermore, I am also working on improving the large training data bottleneck faced in developing MLP by using enhanced sampling methods to speed the generation of training data and improve the reconstruction accuracy of the potentials while also limiting the total amount...
Rose Johnson
The study of perovskite materials for clean energy harvesting and light emission is an emergent and highly promising field that has realized groundbreaking progress in efficiency over the past several years. For energy-efficient displays, cesium-based perovskite quantum dots are a well-suited and desirable material due to their high photoluminescence quantum yield, color tunability, and facile solution processibility. I plan to develop a direct photolithography process to pattern and create a balanced, full-color, and ultra-bright micro-LED display. Incorporation of polymer ligands will address stability and enable direct patterning of the perovskite active layer, thus greatly simplifying the micro-LED fabrication process and increasing production throughput. This project...