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First-Principles Study on Properties of Low-Energy Electrons in Solid States- [electronic resource]
First-Principles Study on Properties of Low-Energy Electrons in Solid States- [electronic resource]
상세정보
- 자료유형
- 학위논문파일 국외
- 최종처리일시
- 20240214101225
- ISBN
- 9798380384629
- DDC
- 542
- 저자명
- Fang, Zhenyao.
- 서명/저자
- First-Principles Study on Properties of Low-Energy Electrons in Solid States - [electronic resource]
- 발행사항
- [S.l.]: : University of Pennsylvania., 2023
- 발행사항
- Ann Arbor : : ProQuest Dissertations & Theses,, 2023
- 형태사항
- 1 online resource(122 p.)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-03, Section: B.
- 주기사항
- Advisor: Rappe, Andrew M.
- 학위논문주기
- Thesis (Ph.D.)--University of Pennsylvania, 2023.
- 사용제한주기
- This item must not be sold to any third party vendors.
- 초록/해제
- 요약The behavior of low-energy electrons near the Fermi level is of vital importance to functional properties of materials and to novel materials discovery and design. Using theoretical modeling and numerical simulation methods, we investigated how to approach the properties of low-energy electrons in solid compound materials and illustrated how they affect the physical and chemical properties of materials; in this dissertation, we mainly focused on the topological, the optical, and the defect properties of materials. Firstly, by first-principles calculations, we studied the topological properties in wurtzite and litharge III-V materials and suggested experimentally accessible methods to realize nontrivial topology in the class of material. Secondly, we calculated the optical conductivity of a topological semimetal, CoSi, and connected the main features in the conductivity spectrum to the topological nature of CoSi. The strategies we used to analyse the optical conductivity can be further generalized to other complex topological materials and to higher-order optical properties. Finally, we studied the mechanical and the electronic properties in the WS2 monolayer. We demonstrated that defect states, which comprise the non-bonding states arising from the vacancy, could strongly affect the photo-excited electrons and holes and further the band-bending properties in the WS2 monolayer.
- 일반주제명
- Computational chemistry.
- 일반주제명
- Chemistry.
- 일반주제명
- Physical chemistry.
- 키워드
- Solid states
- 기타저자
- University of Pennsylvania Chemistry
- 기본자료저록
- Dissertations Abstracts International. 85-03B.
- 기본자료저록
- Dissertation Abstract International
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
008240612s2023 us |||||||||||||||c||eng d■001000016933265
■00520240214101225
■006m o d
■007cr#unu||||||||
■020 ▼a9798380384629
■035 ▼a(MiAaPQ)AAI30526905
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a542
■1001 ▼aFang, Zhenyao.
■24510▼aFirst-Principles Study on Properties of Low-Energy Electrons in Solid States▼h[electronic resource]
■260 ▼a[S.l.]:▼bUniversity of Pennsylvania. ▼c2023
■260 1▼aAnn Arbor :▼bProQuest Dissertations & Theses, ▼c2023
■300 ▼a1 online resource(122 p.)
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-03, Section: B.
■500 ▼aAdvisor: Rappe, Andrew M.
■5021 ▼aThesis (Ph.D.)--University of Pennsylvania, 2023.
■506 ▼aThis item must not be sold to any third party vendors.
■520 ▼aThe behavior of low-energy electrons near the Fermi level is of vital importance to functional properties of materials and to novel materials discovery and design. Using theoretical modeling and numerical simulation methods, we investigated how to approach the properties of low-energy electrons in solid compound materials and illustrated how they affect the physical and chemical properties of materials; in this dissertation, we mainly focused on the topological, the optical, and the defect properties of materials. Firstly, by first-principles calculations, we studied the topological properties in wurtzite and litharge III-V materials and suggested experimentally accessible methods to realize nontrivial topology in the class of material. Secondly, we calculated the optical conductivity of a topological semimetal, CoSi, and connected the main features in the conductivity spectrum to the topological nature of CoSi. The strategies we used to analyse the optical conductivity can be further generalized to other complex topological materials and to higher-order optical properties. Finally, we studied the mechanical and the electronic properties in the WS2 monolayer. We demonstrated that defect states, which comprise the non-bonding states arising from the vacancy, could strongly affect the photo-excited electrons and holes and further the band-bending properties in the WS2 monolayer.
■590 ▼aSchool code: 0175.
■650 4▼aComputational chemistry.
■650 4▼aChemistry.
■650 4▼aPhysical chemistry.
■653 ▼aLow-energy electrons
■653 ▼aSolid states
■653 ▼aOptical conductivity
■690 ▼a0219
■690 ▼a0485
■690 ▼a0494
■71020▼aUniversity of Pennsylvania▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g85-03B.
■773 ▼tDissertation Abstract International
■790 ▼a0175
■791 ▼aPh.D.
■792 ▼a2023
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T16933265▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
■980 ▼a202402▼f2024
