Date of Completion

2-22-2018

Embargo Period

2-21-2022

Keywords

polymers, metal containing polymers, dielectric, dielectric constant, band gap, DFT, Co-design, material genome initiative

Major Advisor

Dr. Gregory A. Sotzing

Associate Advisor

Dr. Ramamurthy Ramprasad

Associate Advisor

Dr. Yang Cao

Associate Advisor

Dr. Alfredo Angeles-Boza

Associate Advisor

Dr. Nicholas Eddy

Field of Study

Chemistry

Degree

Doctor of Philosophy

Open Access

Open Access

Abstract

“Metals” is known to play an integral part of human life in its numerous form from the dawn of civilization whether as an everyday mechanistic tool as well as important biological nutrients. They are found in everything around us from power system as wind turbines to medical instrument as diabetes test strips, construction materials to transportation development, and needless to say in our essential everyday electronic equipment. To imagine life without electricity, road without cars and medical care without many of today’s medical devices are impossible. The uses of metals and derivative of metals become the utmost necessity beyond replacement. The development of metal containing materials specially for energy harvesting is currently on top most priority. They play a crucial role in electrical energy storage devices in all forms of modern electronics. Many devices such as capacitors, supercapacitors, fuel cells, batteries, photovoltaics uses dielectric materials which requires high energy density without sacrificing core electrical features as energy loss, efficiency, power density. It is simultaneously important, on the contrary challenging to develop new materials to overcome the drawbacks and fulfill the goal of successful material discovery. Many approaches have already been taken to improve the overall performance by increasing dielectric constant and breakdown field or energy band gap through the use of materials such as polymer nanocomposites, modified ferroelectric polymers, and amorphous organic polar polymers as dielectric. There is always a tread off side to consider one over another. Therefore, it is essential to improve their performance by designing new dielectric materials with careful selection. From here my research focus in. To overcome this comprehensive challenge for discovering fruitful new materials a rational co-design approach was developed in collaboration with multidisciplinary departments. With this approach, high-throughput computational predictions are used to guide experimental synthesis to overcome the cost and time-consuming effort and narrow down the selection for desired candidate. Polymers with improved electrical properties such as high dielectric constant with low loss and high band gap dielectrics can be synthesized and characterized by the incorporation of metals in the backbone of polymers. This unconventional and untapped zone of metal containing organic polymers as dielectric found to show many unexplored structure-property relationship phenomenon and opened up a new door for energy harvesting materials. Utilizing electropositive metal atoms can lead us to understand the polarization mechanism further to expand the material space for next generation dielectrics and give us the hope to expand more spaces from about 91 metals from Periodic Table which ultimately will fulfill the goal of Materials Genome Initiative.

Available for download on Monday, February 21, 2022

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