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Nature Partner Journals, Computational materials

In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

Supratik Kar, Juganta K. Roy & Jerzy Leszczynski
Accepted 02 June 2017, Available online 21 June 2017

Editorial Summary

Twenty-one promising dyes for solar cells are designed numerically, avoiding lengthy screening experiments. A team led by Jerzy Leszczynski at the Jackson State University studied a collection of hundreds of organic dyes, in eleven chemical families, compared computational results to experimental data, and identified the most important molecular properties that lead to high solar cell efficiency. Using these important molecular properties as guidelines, a series of new dyes were designed. Simulations of their optical and electrochemical properties allowed narrowing down the selection. Finally, their performance in dye-sensitized solar cells was predicted. Using combined computational techniques, the researchers identified two dozen promising dyes for experimentalists to synthesize and to test solar cells more rapidly. The methodology may help design more molecules in other chemical families.