| 학회 |
한국고분자학회 |
| 학술대회 |
2011년 가을 (10/06 ~ 10/07, 김대중 컨벤션센터) |
| 권호 |
36권 2호 |
| 발표분야 |
유기전자소자용 소재 및 소자(분자전자소재 부문위원회) |
| 제목 |
Estimation of charge-transfer rate in organic semiconductors: A quantum mechanical/molecular mechanical study |
| 초록 |
The exact estimation of the charge transfer rate in organic semiconductor is essential for design of novel organic semiconductors. According to the Marcus theory, the electronic coupling and the reorganization energy are key parameters for estimation of the charge transfer rate. We used quantum mechanics/molecular mechanics (QM/MM) simulations to calculate exact charge transfer rates of most studied organic semiconductors, because QM calculation alone cannot calculate the intermolecular reorganization. Hence, the methodology developed in this study can estimate an exact value of charge transfer rate, which makes it possible to design high performance-organic semiconducor. It is concluded that high charge transfer rate of rigid conjugated polymer is mainly due to the electron coupling and that high charge transfer rate of relatively flexible conjugated polymer is mainly due to the internal and the intermolecular reorganization energy. |
| 저자 |
남영민1, 허준2, 조원호1
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| 소속 |
1서울대, 2연세대 |
| 키워드 |
Charge transfer rate; Quantum mechanics; Computer Simulation; Organic Electronics
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| E-Mail |
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