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|
| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Grand Ballroom |
| Time |
10월 19일 (금요일) 11:00~12:30 |
| Code |
PHYS.P-191 |
| Subject |
Molecular Design of Porphyrin-Based Sensitizers for Use in Dye-Sensitized Solar Cells |
| Authors |
Liezel Estrella, Sang Hee Lee, Dong Hee Kim*
Department of Chemistry, Kunsan National University, Korea
|
| Abstract |
Considerable and extensive research efforts have been dedicated to design and synthesis novel dyes with the goal of improving the efficiency of DSSCs for almost three decades. 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 engineer a high-performing porphyrin-based sensitizers based on SM315 dye. DFT and TD-DFT methods were used 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 and the dye-TiO2 complexes. This theoretical research provides profound understanding concerning the dye-to-semiconductor electronic interaction and charge-transfer mechanism in dye-sensitized solar cells. |
| E-mail |
liezel@kunsan.ac.kr |
|
122nd General Meeting of the KCS