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A Modern Approach to Doping, Defects, and Disorder - Insights into the Topological Semimetal Cd3As2 Through Advanced Thermodynamic Modeling
A Modern Approach to Doping, Defects, and Disorder - Insights into the Topological Semimetal Cd3As2 Through Advanced Thermodynamic Modeling
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260202103121
- ISBN
- 9798315702382
- DDC
- 530
- 저자명
- Brooks, Chase.
- 서명/저자
- A Modern Approach to Doping, Defects, and Disorder - Insights into the Topological Semimetal Cd3As2 Through Advanced Thermodynamic Modeling
- 발행사항
- [Sl] : University of Colorado at Boulder, 2025
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2025
- 형태사항
- 119 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-11, Section: B.
- 주기사항
- Advisor: Lany, Stephan;Dessau, Daniel.
- 학위논문주기
- Thesis (Ph.D.)--University of Colorado at Boulder, 2025.
- 초록/해제
- 요약Topological semimetals are an intriguing class of solid-state materials with many distinct physical properties, but those properties can only be readily observed or utilized if the Fermi level EF is in close proximity to the symmetry protected band crossing. In reality, lab-grown materials will suffer from crystallographic defects and unintended doping that can move EF away from the dispersive crossing point, obscure the unique topological features, and affect carrier transport. Understanding and controlling sources of disorder in these materials is therefore essential to fully harness their potential. Thermodynamic models serve as powerful tools for gaining insights into the formation of such undesirable defects. They can be utilized to determine why certain defects form, how synthesis conditions can be changed to mitigate them, and how extrinsic dopants and alloying can be used to combat them. While many techniques have been developed to simulate disorder in conventional solid-state systems with first-principles calculations, special attention has not historically been given to how techniques need to be updated when applied to topological semimetals. Simultaneously, typical models often include assumptions that certain quantities, such as defect concentrations in a sample after growth or the enthalpy of mixing in an alloy, can be treated as temperature independent. This work strives to address both of these shortcomings by combining a unique treatment of defect behavior in topological semimetals with expanded, broadly applicable models that capture the missing temperature dependence. I apply the revised approaches to the Dirac semimetal Cd3As2, which is known to form with an elevated Fermi level, and predict strategies for tuning EF closer to the Dirac point. These novel methods lay the foundation for future studies of disorder and defect control in other topological semimetals and beyond.
- 일반주제명
- Condensed matter physics
- 일반주제명
- Computational physics
- 일반주제명
- Thermodynamics
- 키워드
- Dirac semimetal
- 키워드
- Point defects
- 기타저자
- University of Colorado at Boulder Physics
- 기본자료저록
- Dissertations Abstracts International. 86-11B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520260202103121
■006m o d
■007cr#unu||||||||
■020 ▼a9798315702382
■035 ▼a(MiAaPQ)AAI31938029
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aBrooks, Chase.▼0(orcid)0000-0001-5196-3593
■24512▼aA Modern Approach to Doping, Defects, and Disorder - Insights into the Topological Semimetal Cd3As2 Through Advanced Thermodynamic Modeling
■260 ▼a[Sl]▼bUniversity of Colorado at Boulder▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a119 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-11, Section: B.
■500 ▼aAdvisor: Lany, Stephan;Dessau, Daniel.
■5021 ▼aThesis (Ph.D.)--University of Colorado at Boulder, 2025.
■520 ▼aTopological semimetals are an intriguing class of solid-state materials with many distinct physical properties, but those properties can only be readily observed or utilized if the Fermi level EF is in close proximity to the symmetry protected band crossing. In reality, lab-grown materials will suffer from crystallographic defects and unintended doping that can move EF away from the dispersive crossing point, obscure the unique topological features, and affect carrier transport. Understanding and controlling sources of disorder in these materials is therefore essential to fully harness their potential. Thermodynamic models serve as powerful tools for gaining insights into the formation of such undesirable defects. They can be utilized to determine why certain defects form, how synthesis conditions can be changed to mitigate them, and how extrinsic dopants and alloying can be used to combat them. While many techniques have been developed to simulate disorder in conventional solid-state systems with first-principles calculations, special attention has not historically been given to how techniques need to be updated when applied to topological semimetals. Simultaneously, typical models often include assumptions that certain quantities, such as defect concentrations in a sample after growth or the enthalpy of mixing in an alloy, can be treated as temperature independent. This work strives to address both of these shortcomings by combining a unique treatment of defect behavior in topological semimetals with expanded, broadly applicable models that capture the missing temperature dependence. I apply the revised approaches to the Dirac semimetal Cd3As2, which is known to form with an elevated Fermi level, and predict strategies for tuning EF closer to the Dirac point. These novel methods lay the foundation for future studies of disorder and defect control in other topological semimetals and beyond.
■590 ▼aSchool code: 0051.
■650 4▼aCondensed matter physics
■650 4▼aComputational physics
■650 4▼aThermodynamics
■653 ▼aDefect equilibrium
■653 ▼aDirac semimetal
■653 ▼aDisordered alloys
■653 ▼aFirst-principles calculations
■653 ▼aPoint defects
■653 ▼aThermodynamic modeling
■690 ▼a0611
■690 ▼a0216
■690 ▼a0348
■71020▼aUniversity of Colorado at Boulder▼bPhysics.
■7730 ▼tDissertations Abstracts International▼g86-11B.
■790 ▼a0051
■791 ▼aPh.D.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17357042▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
