Physics Commons^™

Quasi-Particle Band Structure And Excitonic Effects In One-Dimensional Atomic Chains, Eesha Sanjay Andharia

Graduate Theses and Dissertations

The high exciton binding energy in one dimensional (1D) nano-structures makes them prominent for optoelectronic device applications, making it relevant to theoretically investigate their electronic and optical properties. Many-body effects that are not captured by the conventional density functional theory (DFT) have a huge impact in such selenium and tellurium single helical atomic chains. This work goes one step beyond DFT to include the electron self-energy effects within the GW approximation to obtain a corrected quasi-particle electronic structure. Further, the Bethe-Salpeter equation was solved to obtain the absorption spectrum and to capture excitonic effects. Results were obtained using the Hyberstein-Louie …

Computational Prediction, Characterization, And Methodology Development For Two-Dimensional Nanostructures: Phosphorene And Phosphide Binary Compounds., Congyan Zhang

Electronic Theses and Dissertations

In this thesis, a comprehensive computational simulation was carried out for predicting, characterizing, and applications of two-dimensional (2D) materials. The newly discovered GaP and InP layers were selected as an example to demonstrate how to explore new 2D materials using computational simulations. The performance of phosphorene as the anode material of Lithium-ion battery was discussed as the example of the application of 2D material. Furthermore, the semi-empirical Hamiltonian for phosphorous and lithium elements have been developed for our future work on the application of phosphorus and lithium-based systems. The novel 2D materials of GaP and InP binary compounds were found …

Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele

USF Tampa Graduate Theses and Dissertations

High-nitrogen-content energetic compounds containing multiple N-N bonds are an attractive alternative towards developing new generation of environmentally friendly, and more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure and velocity upon conversion to large amounts of non-toxic, strongly bonded N2 gas. This thesis describes recent advances in the computational discovery of group-I alkali and hydrogen polynitrogen materials at high pressures using powerful first-principles evolutionary crystal structure prediction methods. This is highlighted by the discovery of a new family of materials that consist of long-sought after all-nitrogen N􀀀 5 …

Characterization Of Polymers Containing Ferrocene And Imidazole With Density Functional Theory, Eric Mullins

Electronic Theses & Dissertations

Electrochemical and UV-Vis studies on these polymers in the presence of aqueous solutions containing metal ions have revealed significant modifications in the electrochemical properties and absorption spectra. These modifications in electrochemical properties could be attributed to the ability of the imidazole to coordinate with metal ions, increasing its electron deficiency and enhancing oxidization of the nearby ferrocene moiety if it is in close proximity with imidazole. However, the mechanism of interaction between the imidazole and metal ions, as well as the equilibrium geometry of the resulting polymer-metal ion complex is unknown.

In this thesis, density functional theory (DFT) was used …

First-Principles Investigation Of The Interfacial Properties Of Boron Nitride, Kevin Waters

Dissertations, Master's Theses and Master's Reports

The interactions of nanomaterial surfaces with biological compounds, e.g. proteins, DNA, etc., unites the biological regime and nanomaterial world. Hybrid systems of boron-nitride nanotubes (BNNTs) and biological compounds are well-suited for a broad range of applications. First-principles methods are used to characterize the interface of these hybrid systems. Previous work has shown that the sensing capabilities of pristine BNNT are limited by long-ranged interactions. In this study the surfaces of pristine and functionalized BNNTs are investigated. The surfaces of the functionalized BNNTs give new properties to the tubes, which may enhance their sensing capabilities, while retaining their stability and chemical …