Date of Completion

5-5-2020

Embargo Period

5-5-2023

Keywords

Mesoscale, Electronic Materials, Dielectric, Ceramic, Optics

Major Advisor

Serge M. Nakhmanson

Associate Advisor

S. Pamir Alpay

Associate Advisor

Jason Hancock

Associate Advisor

Menka Jain

Associate Advisor

Puxian Gao

Field of Study

Physics

Degree

Doctor of Philosophy

Open Access

Open Access

Abstract

In this dissertation, multiple studies centered around functional properties of materials for applications in devices and novel technologies are carried out utilizing a mesoscale modeling approach. The studies involve simulating the properties of dielectric nano/microstructures with coupled polar and elastic degrees of freedom and developing a greater understanding of their dependence on the structure size, morphology and applied external conditions. Of particular focus in this work are optical properties of electroactive materials including zero- and one-dimensional structures such as nanoparticles and nanowires, as well as mesoscopic functional properties of larger structures such as polycrystalline ceramics (with submicron grain sizes) and ferroelectric mesa structures. The first two research topics are focused on the band gap properties of 1-D semiconductors and modeling of ferroelectric mesa structures, each study serving as an important tool in progressing the understanding of these materials for functional applications. The final topic, comprising the larger portion of the work, presents a novel approach for studying transmission in nanocrystalline ceramics based upon wave-train theory, that is then utilized to predict light transmission in polycrystalline ceramics. In particular, simulations examining the optical properties modulation under different applied mechanical and electrical boundary conditions predict large changes to transmission, including switching from full transparency to opacity in some instances. The results presented in this dissertation highlight an extraordinary promise of functional nano- and microceramics for a wide range of advanced engineering applications.

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