|
Type |
Poster Presentation |
Area |
Physical Chemistry |
Room No. |
Event Hall |
Time |
4월 20일 (금요일) 11:00~12:30 |
Code |
PHYS.P-146 |
Subject |
Molecular Modelling of Perylene-Based Dyes for Dye-Sensitized Solar Cell |
Authors |
Liezel Estrella, Sang Hee Lee, Dong Hee Kim* Department of Chemistry, Kunsan National University, Korea |
Abstract |
Computational simulations have played a valuable role in the field of solar energy harvesting. In dye-sensitized solar cell (DSSC) for instance, a strategic approach is the molecular engineering of dye sensitizer using reliable and inexpensive computational methods prior to the synthesis of the dyes. Herein, novel perylene-based dyes have been designed and evaluated for potential application in DSSCs. DFT and TD-DFT methods were used to conduct a computational study of dye-to-semiconductor interaction and charge transfer mechanism of novel perylene-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 |
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