Molecular Screening to Accelerate R&D of Organic Organic Solar Materials

At present, the cost of commercial silicon solar cells is 10 times higher than that of utility power generation. In order to reduce the cost of solar cell electricity generation, people turned to organic molecular materials. According to reports of the American Physicist Organization Network on September 12, Harvard University, Haverford College in Pennsylvania and the National Autonomous University of Mexico have launched a new program called the Harvard Clean Energy Program (CEP). The organic efficiency of the equipment will increase the current energy efficiency level of solar cells from 9.2% to 10% to 15%, and extend the service life by 10 years. If these two criteria are met, the cost will be lower than other current power supplies. In the recently published "Physical Chemistry Newsletter", some preliminary results were announced, and more research is still pending.

Organic solar materials are not only cheaper than non-organic materials, but also harmless, lightweight and easy to process, can be made translucent, pressed into various shapes. But picking one by one from millions of organic molecules and searching for materials with good photoelectric properties is like finding a needle in a haystack.

The research team developed a large-scale automated molecular screening method. This approach combines traditional modeling methods with modern drug development strategies and also uses machine learning, pattern recognition, and chemical informatics techniques. In addition, the program also leverages volunteer computers provided by the IBM World Community Grid (WCG) to download free non-toxic programs from the IBM website to screen material molecules when their computers are idle.

“A new molecule can be added to the database every 12 hours, accelerating the development of new materials.” One of the project leaders, Alan Espoo-Guzzi of Harvard University, said that the Harvard Clean Energy Program can find thousands every day Each molecule has 10 million molecular patterns available as a candidate in the current database. "After we cooperated with Stanford University to conduct theoretical demonstration, we have screened out eight transparent compound variants that can be used as organic semiconductors. WCG will help us find more useful information."

The screening analysis uses a grading technique, and each step lists the graphs and properties of all candidate molecules for the next step. According to preliminary analysis, only 0.3% (3,000 to 5,000) of all molecules can meet the energy efficiency requirement of 10% or more of organic solar cells.

Another project leader at Harvard University, Johannes Hychermann, said that on the one hand, this collection provides a convenient way to quickly map molecular properties, electrical structures, and related compounds, not only for photovoltaic devices. Development can also be used for many other purposes; on the other hand, it also lays a solid foundation for understanding the structure and properties of molecules.

The researchers also stated that as more results are achieved in the future, they will soon establish a reference database to provide valuable data for searching for the best optoelectronic equipment materials and developing organic electronic devices. The database will be opened in 2012 and it hopes to speed up the development of clean energy and promote its ability to reach traditional energy levels as soon as possible. (Chang Lijun)

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