Material Type  

 학위논문

 

0016935181

Date and Time of Latest Transaction  

20240214101902

ISBN  

9798380714587

DDC  

670

Author  

Curtin, Gregory M.

Title/Author  

Photophysical Properties of Fe(II) and Ir(III) Chromophores - [electronic resource]

Publish Info  

[S.l.] : North Carolina State University., 2023

Publish Info  

Ann Arbor : ProQuest Dissertations & Theses, 2023

Material Info  

1 online resource(405 p.)

General Note  

Source: Dissertations Abstracts International, Volume: 85-05, Section: B.

General Note  

Advisor: Kelley, C. T.;Post, Angela;Shultz, David A.;Maggard, Paul;Ison, Elon A.;Jakubikova, Elena.

학위논문주기  

Thesis (Ph.D.)--North Carolina State University, 2023.

Restrictions on Access Note  

This item must not be sold to any third party vendors.

Abstracts/Etc  

요약Ground state and excited state calculations using density functional theory are utilized to understand the photophysical properties of Fe(II) and Ir(III) chromophores.In Chapter 2, we investigate a series of Fe(II) complexes, [Fe(L/X)2,4(N.

Abstracts/Etc  

요약N)]2+/2-where L/X represents either cyanide, isocyanide or bipyridine ligands, and N.

Abstracts/Etc  

요약N stands for bidentate extended π-conjugated ligands derived from the bipyridine for optimized use in dye-sensitized solar cells. We design a new class of Fe(II) complexes through stabilizing the energies of their MLCT states, thus changing the relative energetics between the MLCT and MC excited states.In Chapter 3, we design a series of asymmetrically-substituted Fe(II) complexes with the aim to increase the interfacial electron transfer (IET) rate between the excited Fe(II) dyes and the TiO2 semiconductor. We pre-screen a series of 30 Fe(II)-polypyridines to maximize their electronic coupling and driving force, which are variables that are known to be good indicators of IET efficiency. Then, we employ quantum dynamics simulations to model the electron injection between the preselected candidate dyes and TiO2to identify the complexes with fastest IET rate.In Chapter 4, we explore Ir(III) complexes for use as phosphorescent dopants in OLEDs. This work focuses on the effect of modifying the 2-phenylquinoline (pq) ligand through the addition of a phenyl and/or nitro group on the photophysical properties of these [Ir(R- pqR')2(acac)]. From these substitutions, we highlight the possible design strategy for deep red to Near-IR (NIR) OLEDs materials with elevated emission quantum yields based on computational results.Lastly, in Chapter 5, we evaluate the effect of substituting electron-withdrawing and electron-donating groups onto the 4-position of 2-phenylbenzothiazole (pbt) ligands in the [Ir(III)(R-pbt)2(acac)] complex, acac = acetylacetonate. Substitution of EDGs results in a redshifted excited state relative to the H-substituted complex, while the addition of electronwithdrawing groups results in a blue-shift in excited states. We relate calculated and experimental absorption to phosphorescent emission in order to demonstrate a possible way to color-tune Ir(III) OLEDs.

Subject Added Entry-Topical Term  

Dyes.

Subject Added Entry-Topical Term  

Photovoltaic cells.

Subject Added Entry-Topical Term  

Lifetime.

Subject Added Entry-Topical Term  

Energy.

Subject Added Entry-Topical Term  

Electrons.

Subject Added Entry-Topical Term  

Organic light emitting diodes.

Subject Added Entry-Topical Term  

Alternative energy.

Subject Added Entry-Topical Term  

Atomic physics.

Subject Added Entry-Topical Term  

Condensed matter physics.

Subject Added Entry-Topical Term  

Electrical engineering.

Subject Added Entry-Topical Term  

Engineering.

Subject Added Entry-Topical Term  

Optics.

Subject Added Entry-Topical Term  

Physics.

Added Entry-Corporate Name  

North Carolina State University.

Host Item Entry  

Dissertations Abstracts International. 85-05B.

Host Item Entry  

Dissertation Abstract International

Electronic Location and Access  

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소장사항  

202402 2024

Control Number  

joongbu:643882