My watch list
my.chemeurope.com  
Login  

Big data reveals clues for energy technology

28-Nov-2013

The largest quantum chemical investigation to date has revealed chemical structures with promising properties for advanced solar cells.

Scientists at Harvard University in the United States performed 150 million theoretical calculations to reveal results that could cut down the time and cost of experimental tests to find better organic electronic materials for solar cells, which are cheaper than inorganic materials.

New organic solar cell materials must be laboriously built and tested before scientists can decide whether they are an improvement on their inorganic counterparts.

Now, the Harvard Clean Energy Project team has used the predictive power of computers to speed up this process. They screened 2.3 million molecular structures to find ones that had the best properties for solar cells. A single computer would have taken thousands of years to calculate this, but the researchers harnessed the power of the World Community Grid, a supercomputing platform founded by IBM, which harvests power from thousands of volunteers’ personal computers while they are inactive, to perform their calculations.

The team chose 26 basic molecular building blocks on the advice of experimental groups on synthetic feasibility, and fused them in every possible combination up to lengths of five units to generate the 2.3 million compounds they characterised. The group then used a theoretical model called the Scharber Model to compute the electronic properties of the compounds and give an indication of their promise as a solar cell material. The top candidates that emerged included structures not previously investigated, such as silicon heterocycles, as well as molecules already known to perform well by experimentalists. The best candidates were further analysed to identify trends in the building blocks and design rules that make up efficient materials.

The 400 terabytes of data generated is stored in the Clean Energy Project Database, which is freely available to the public.

 

Facts, background information, dossiers
  • Harvard University
  • IBM
More about Harvard University
More about Royal Society of Chemistry
  • News

    New coating is self-defence for seeds

    Scientists in Switzerland have developed a protective coating for seeds that poisons pests with cyanide when they bite into it. The coating is a system of two layers and only becomes toxic when the layers are mixed, eliminating the problem of environmental contamination that is associated w ... more

    Using bacteria to make electrodes

    Scientists in France have produced hematite using a bacterial pathway for use as an electrode material in Li-ion technologies. Currently, most commercial electrode materials for Li-ion technologies are prepared using the ceramic method, which requires long heating periods at high temperatur ... more

    Marine plant replacement for platinum in solar cells

    An international research team has shown that that the power conversion efficiency of sea tangle extract is comparable to platinum in solar cell electrodes. Dye-sensitized solar cells (DSCs) are quickly becoming a widespread and affordable alternative to photovoltaic solar cells. The electr ... more

  • Videos

    Royal Society of Chemistry – About us

    With more than 51,000 members and an international publishing and knowledge business we are the UK’s professional body for chemical scientists, supporting and representing our members and bringing together chemical scientists from all over the world. more

    A career in toxicology

    Hear from RSC member Vicki Stone talk about her role as a Nanotoxicologist. more

    When Food met Pharma: Delivery Strategies for Nutraceuticals

    With growing prevalence of lifestyle-associated diseases, including obesity, Type II diabetes and cardiovascular disease, there is an urgent need and demand to try to prevent the onset of these diseases within our growing population. Nutraceuticals, along with appropriate diet and exercise, ... more

  • Companies

    Royal Society of Chemistry (RSC)

    The RSC is a leading international publisher of highly regarded journals and books in the chemical sciences. The RSC is also the professional body for chemists with a global membership of over 46,000. more

Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE