121st General Meeting of the KCS

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