Red-Selectivity and Linear Dynamic Range Improvement of Organic Photodetectors with DFT Calculation
- Title
- Red-Selectivity and Linear Dynamic Range Improvement of Organic Photodetectors with DFT Calculation
- Alternative Title
- DFT 계산을 이용한 유기광센서의 붉은빛에 대한 선택적 흡수 및 선형동적범위의 개선
- Author(s)
- Woojin Jeon
- DGIST Authors
- Woojin Jeon ; Yunhee Jang ; Yves Lansac
- Advisor
- 장윤희
- Co-Advisor(s)
- Yves Lansac
- Issued Date
- 2024
- Awarded Date
- 2024-02-01
- Type
- Thesis
- Description
- Organic Photodetector;Red selectivity;Narrow-wide copolymer;Diarylethene;Linear dynamic range
- Table Of Contents
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1. Introduction 1
1.1 Organic photodetector 1
1.2 Full color image sensing 2
1.3 Photo switchable molecules (Diarylethene) · 3
1.4 Increasing linear dynamic range 13
1.5 Narrow-wide copolymer design strategy 15
2. Method 17
2.1 Candidates to calculate 17
2.2 Theoretical backgrounds of Density Functional Theory (DFT) · 20
2.2.1 Many-body approximation · 20
2.2.2 Born-Oppenheimer approximation · 21
2.2.3 Kohn-Sham equation 21
2.2.4 Hohenberg-Kohn theorem 23
2.2.5 Exchange-correlation functional · 24
2.2.6 Gaussian type basis set 25
2.3 Backgrounds of Time Dependent Density Functional Theory (TDDFT) 27
2.4 Transition state searching by Gaussian 30
2.5 Calculation details · 31
3. Result 34
3.1 RS of narrow-wide copolymer & counter unit 34
3.2 Changing wide unit with DPP unit 35
3.3 Non DPP unit · 37
3.4 Cycloreversion energy diagram · 37
3.5 Action of DAE as n-traps 42
4. Conclusion 46
- URI
-
http://hdl.handle.net/20.500.11750/48080
http://dgist.dcollection.net/common/orgView/200000730481
- Degree
- Master
- Department
- Department of Energy Science and Engineering
- Publisher
- DGIST
- Related Researcher
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Jang, Yun Hee
- Research Interests Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices
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- Files in This Item:
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- Appears in Collections:
- Department of Energy Science and Engineering Theses Master
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