서브메뉴
검색
Structural and Excitonic Properties of Quantum Defect-Tailored Ultrashort Carbon Nanotubes From Density Functional Theory
Structural and Excitonic Properties of Quantum Defect-Tailored Ultrashort Carbon Nanotubes From Density Functional Theory
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260311091510.5
- ISBN
- 9798286438624
- DDC
- 620.5
- 서명/저자
- Structural and Excitonic Properties of Quantum Defect-Tailored Ultrashort Carbon Nanotubes From Density Functional Theory / Benjamin R Eller
- 발행사항
- [Sl] : University of Maryland, College Park, 2025
- 형태사항
- 1 electronic resource (131 pages)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
- 주기사항
- Advisors: Wang, YuHuang; Clark, Charles W. Committee members: Kłos, Jacek; Ouyang, Min; Yakovenko, Victor.
- 학위논문주기
- - Ph.D. : University of Maryland, College Park, 2025.
- 초록/해제
- 요약Fluorescent ultrashort nanotubes (FUNs) have recently received renewed interest as a class of luminescent nanomaterials, owing to developments in sp3 quantum defect chemistry in singlewall carbon nanotubes (SWCNTs). By tailoring ultrashort SWCNTs with quantum defects, their typically quenched photoluminescence is re-activated and brightened. Since the potential uses of FUNs for applied and fundamental science have only begun to be explored, there exists a need for a theoretical understanding of their basic optical and electronic properties. To that end, we have performed quantum chemical calculations within a density functional theory framework to explore these properties. By performing ground and excited electronic state calculations on molecular models of ultrashort SWCNTs, including those with sp3 quantum defects, we predict the following properties: 1) there exist natural molecular models of ultrashort SWCNTs, in the sense that they have the lowest ground state energy amongst their isomers, and exhibit the correct absorption spectra, 2) the lowest bandgap excitonic absorption in SWCNTs has a length-dependent energy shift ∆E that follows a scaling law ∆E ∼ L −1/2, for a SWCNT model of length L, departing from a standard particle-in-a-box view of quantum confinement in SWCNTs, and 3) ultrashort metallic SWCNTs can host organic color centers made by sp3 defects due to the quantum confinement effect, contrasting with the usual view of metals as fluorescent quenchers. These predictions have implications for the edge-structure of SWCNTs and the length-dependence of their optical properties, providing a theoretical picture of FUNs that points to a gap in understanding of these materials and suggests a need for greater experimental focus on the properties of ultrashort nanotubes.
- 언어주기
- English
- 일반주제명
- Nanoscience
- 일반주제명
- Computational chemistry
- 일반주제명
- Molecular physics
- 일반주제명
- Quantum physics
- 키워드
- Carbon nanotubes
- 키워드
- Excitons
- 키워드
- Quantum defects
- 키워드
- Quantum dot
- 기타저자
- University of Maryland, College Park Chemical Physics
- 기본자료저록
- Dissertations Abstracts International. 86-12B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
008260311s2025 us eng d■001000017357062
■00520260311091510.5
■006m o d
■007cr|nu||||||||
■020 ▼a9798286438624
■040 ▼aMiAaPQD▼beng▼cMiAaPQD▼erda
■082 ▼a620.5
■1001 ▼aEller, Benjamin R.▼eauthor.▼0(orcid)0000-0002-6538-4768
■24510▼aStructural and Excitonic Properties of Quantum Defect-Tailored Ultrashort Carbon Nanotubes From Density Functional Theory ▼cBenjamin R Eller
■260 ▼a[Sl]▼bUniversity of Maryland, College Park▼c2025
■264 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a1 electronic resource (131 pages)
■336 ▼atext▼btxt▼2rdacontent
■337 ▼acomputer▼bc▼2rdamedia
■338 ▼aonline resource▼bcr▼2rdacarrier
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-12, Section: B.
■500 ▼aAdvisors: Wang, YuHuang; Clark, Charles W. Committee members: Kłos, Jacek; Ouyang, Min; Yakovenko, Victor.
■5021 ▼bPh.D.▼cUniversity of Maryland, College Park▼d2025.
■520 ▼aFluorescent ultrashort nanotubes (FUNs) have recently received renewed interest as a class of luminescent nanomaterials, owing to developments in sp3 quantum defect chemistry in singlewall carbon nanotubes (SWCNTs). By tailoring ultrashort SWCNTs with quantum defects, their typically quenched photoluminescence is re-activated and brightened. Since the potential uses of FUNs for applied and fundamental science have only begun to be explored, there exists a need for a theoretical understanding of their basic optical and electronic properties. To that end, we have performed quantum chemical calculations within a density functional theory framework to explore these properties. By performing ground and excited electronic state calculations on molecular models of ultrashort SWCNTs, including those with sp3 quantum defects, we predict the following properties: 1) there exist natural molecular models of ultrashort SWCNTs, in the sense that they have the lowest ground state energy amongst their isomers, and exhibit the correct absorption spectra, 2) the lowest bandgap excitonic absorption in SWCNTs has a length-dependent energy shift ∆E that follows a scaling law ∆E ∼ L −1/2, for a SWCNT model of length L, departing from a standard particle-in-a-box view of quantum confinement in SWCNTs, and 3) ultrashort metallic SWCNTs can host organic color centers made by sp3 defects due to the quantum confinement effect, contrasting with the usual view of metals as fluorescent quenchers. These predictions have implications for the edge-structure of SWCNTs and the length-dependence of their optical properties, providing a theoretical picture of FUNs that points to a gap in understanding of these materials and suggests a need for greater experimental focus on the properties of ultrashort nanotubes.
■546 ▼aEnglish
■590 ▼aSchool code: 0117
■650 4▼aNanoscience
■650 4▼aComputational chemistry
■650 4▼aMolecular physics
■650 4▼aQuantum physics
■653 ▼aCarbon nanotubes
■653 ▼aDensity functional theory
■653 ▼aExcitons
■653 ▼aQuantum confinement
■653 ▼aQuantum defects
■653 ▼aQuantum dot
■7102 ▼aUniversity of Maryland, College Park▼bChemical Physics.▼edegree granting institution.
■7201 ▼aWang, YuHuang▼edegree supervisor.
■7201 ▼aClark, Charles W.▼edegree supervisor.
■7730 ▼tDissertations Abstracts International▼g86-12B.
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17357062▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
