Development of Organic Dyes Based on Fine Tuning of p-Orbitals using DFT Calculations

Atsushi Wakamiya

Associate Professor, Institute for Chemical Research, Kyoto University

http://www.kuicr.kyoto-u.ac.jp/index.html

Abstract

In this project, the original molecular design concepts for increasing the efficiency in each step of DSSC are proposed, in which the C=N bond-containing p-electron framework with the intramolecular coordination is utilized as key electron accepting unit. The molecular structure of model compounds is designed based on fine tuning of their molecular orbitals using DFT calculations. Along this line, a series of new organic dyes is synthesized to realize organic solar cells with high performance.