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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 NIR Porphyrin-Based Dyes for Applications in Dye-Sensitized Solar Cells

등록일
2019년 2월 13일 09시 55분 04초
접수번호
4025
발표코드
PHYS.P-159 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 19일 (금요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Liezel Estrella, Sang Hee Lee, Se-Woung Oh1, Dong Hee Kim*
Department of Chemistry, Kunsan National University, Korea
1Department of Chemistry, Mokpo National University, Korea
The performance of dye-sensitized solar cells (DSSCs) is strongly dependent on the sensitizers which play a crucial role in sunlight harvesting, charge generation, and charge transport. The progressive development of computational chemistry has paved way for chemists to conduct realistic study on the structure-property relationship of the molecules through running computer simulations. This study aims to design a high-performing porphyrin-based sensitizers that harvest light up to the near-infrared region. Density functional theory (DFT) and time-dependent DFT methods were employed to conduct a computational study of dye-to-semiconductor interaction and charge transfer mechanism of novel porphyrin-based dyes by calculating the geometry, photophysical and electrochemical properties of the dyes. The results obtained in this theoretical investigation provides profound understanding concerning the dye-to-semiconductor electronic interaction and charge-transfer mechanism in dye-sensitized solar cells.

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