자료유형  

 학위논문

Control Number  

0017163260

International Standard Book Number  

9798384019862

Dewey Decimal Classification Number  

620.11

Main Entry-Personal Name  

Toriyama, Michael Y.

Publication, Distribution, etc. (Imprint  

[S.l.] : Northwestern University., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

313 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-02, Section: B.

General Note  

Advisor: Snyder, G. Jeffrey.

Dissertation Note  

Thesis (Ph.D.)--Northwestern University, 2024.

Summary, Etc.  

요약Electrical and thermal properties of materials impact many important innovations, from microelectronics to energy harvesting and storage. The complex relationship between electrical and thermal properties is on full display in thermoelectric materials, where electrical energy can be generated from, or conversely drive, heat flow. Thermoelectrics have far-reaching applications in powering low-maintenance devices such as remote Internet-of-Things sensors and deep space vehicles. Thermoelectrics also offer a green alternative to traditional cooling systems, which typically employ hydrofluorocarbon refrigerants that are harmful to the environment. However, despite the multi-faceted use of thermoelectrics, a major drawback preventing widespread implementation is the low electrical-to-thermal power conversion efficiency of many known materials. Consequently, there is a strong need in the field to discover new materials with favorable intrinsic properties, as well as to optimize known materials through, e.g., defect engineering.In this thesis, predictive models of electronic structure, charge transport, and defect thermodynamics are developed and employed to advance thermoelectric materials design. Computational and theoretical (pencil-and-paper) methods generally provide useful guidance in materials engineering, from enabling high-throughput discovery to exploring the effects of varying processing conditions on performance. This is no exception in thermoelectrics research, where modeling has proven invaluable for helping to reach some of the highest power conversion efficiencies recorded to date. Here, modeling is combined with first-principles calculations as "virtual experiments" to understand the fundamental roles of material physics and chemistry in thermoelectric properties.The thesis is organized into four parts. In Part I, fundamental relationships between band inversion in topological insulators, band warping, and thermoelectric properties/performance are revealed using k.p perturbation theory. Notably, the study marks topological insulators as serious candidates for thermoelectric applications, owing to a phenomenon known as band inversion-driven warping. In Part II, physics-informed material descriptors are derived from Boltzmann transport theory, which are then implemented in a computational workflow to discover new thermoelectrics. The screening procedure identifies promising candidates for next-generation Peltier cooling devices, and the work inspires a new, composite descriptor which can be employed to pinpoint new candidates in the future. In Part III, calculations of point defect energetics are performed following modern defect theory, in order to understand doping prospects and limitations in materials. The extent to which the thermoelectric performance of a material can be optimized is strongly influenced by the ability to dope the material, making computations valuable for guiding thermoelectric development. In Part IV, a series of vignettes are provided in which modern defect theory is extended beyond thermoelectrics research. From analyzing the dopability of superconductors to enabling a chemical intuition for defect-induced electronic states, defect calculations play an instrumental role in modeling defect-related properties of solid-state materials in general.

Subject Added Entry-Topical Term  

Materials science.

Subject Added Entry-Topical Term  

Electromagnetics.

Subject Added Entry-Topical Term  

Thermodynamics.

Index Term-Uncontrolled  

Defects

Index Term-Uncontrolled  

Semiconductors

Index Term-Uncontrolled  

Theory

Index Term-Uncontrolled  

Thermoelectrics

Index Term-Uncontrolled  

Topological insulators

Index Term-Uncontrolled  

Charge transport

Added Entry-Corporate Name  

Northwestern University Materials Science and Engineering

Host Item Entry  

Dissertations Abstracts International. 86-02B.

Electronic Location and Access  

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Control Number  

joongbu:654546