Individual plasmonic nanoparticles have the potential to revolutionize all areas of energy science, catalysis, organic electronics, and solar technology. Owing to their light trapping and focusing ability, single nanoparticles can be utilized to efficiently drive chemical reactions at the sub-nanometer scale. Much of the fundamental science regarding how plasmons can...
Many phenomena that occur in the nanoscale, such as the self-assembly of charged amphiphiles, the metal extraction for recovering rare earth elements and nuclear waste as well as water purification, are driven by the electrostatic forces. Although current simulation techniques can handle the long-range Coulomb potential efficiently, the inhomogeneity in...
Systems of colloids coated with high-information polymers are powerful tools for designing crystal lattice with tailorable properties or studying the fundamentals of crystallization. By changing the colloid-colloid interaction strength or colloid shape, different types of lattices can be assembled. In this thesis, I present novel coarse-grained models to describe high-information...
Biopolymers are polymers synthesized by living organisms. Depending on the monomeric units, biopolymers can be classified as polynucleotides (e.g., DNA and RNA), polypeptides (e.g., protein), polysaccharides (e.g., cellulose) and so on. Biopolymers not only play an essential role in nature, but also have wide applications in various fields of industry...
Plasmonic nanocavities consisting of metal nanoparticle (NP) arrays support surface lattice resonances (SLR) or lattice plasmon, emerged as an exciting platform for manipulating light-matter interactions at the nanoscale. Their recent prominence can be attributed to a combination of desirable photonic and plasmonic characteristics: high electromagnetic field enhancements extended over large...
The isolation of graphene by the simple Scotch-tape method led to the discovery of many novel two-dimensional (2D) materials. Since then, many new material growth and characterization techniques were proposed and many new phenomena were observed in layered 2D materials. Black phosphorous (BP) and topological insulator(TI) \ce{Bi2Se3} are examples of...
Computational catalysis is a challenging discipline because of the complexity of catalytic particles and the large number of reaction pathways that may occur in a given reaction. This thesis addresses these challenges with two strategies. First, an appropriate molecular model is defined that captures adequate physical and chemical details while...
The anode and cathode are main components in a battery system. In this dissertation, Group IV inter-metallics and LiMn2O4 are studied as anode and cathode materials for Li-ion batteries respectively. Preliminary investigation of a multi-valent cathode material for next generation batteries is also introduced.
Group IV inter-metallics electrochemically alloy with...
The promise of next-generation electronics, which combines features such as mechanical flexibility, optical transparency, and relatively low-cost, has stimulated tremendous research efforts during the past few years. As perhaps the most fundamental component of an electronic circuit, the design and optimization of the thin film transistor (TFT) is of great...
In his Nobel lecture Herbert Kroemer famously stated that “The interface is the device”. While he made this statement in the context of semiconducting heterostructures, it has proven to be just as relevant for more complex materials, such as the transition metal oxides. In particular, the 2-D conducting gas that...