A multidisciplinary team of researchers at the Massachusetts Institute of Technology (MIT) and in Spain has found a new mathematical approach to simulating the electronic behavior of non-crystalline materials, which may eventually play an important part in new devices, including solar cells, organic LED lights, and printable, flexible electronic circuits.
The new method uses a mathematical technique that has not previously been applied in physics or chemistry, according to MIT. Even though the method uses approximations rather than exact solutions, the resulting predictions turn out to match the actual electronic properties of non-crystalline materials with great precision, the researchers say.
The new method makes it possible to translate basic information about the amount of disorder in the molecular structure of a material into a prediction of its electrical properties.
"There is a lot of interest in how organic semiconductors can be used to make solar cells as a possible lower-cost alternative to silicon solar cells," says Jiahao Chen, a post-doc in MIT's Department of Chemistry and lead author of the report.
In some types of these devices," all the molecules, instead of being perfectly ordered, are all jumbled up," Chen says, adding that the disordered materials are very difficult to model mathematically but that this new method could be a useful step in that direction.
"Our results are a promising first step toward highly accurate solutions of much more sophisticated models," Chen says. Ultimately, an extension of such methods could lead to"reducing the overall cost of computational modeling of next-generation solar materials and devices."
In addition to Chen, the team included MIT associate professor of chemistry Troy Van Voorhis, chemistry graduate students Eric Hontz and Matthew Welborn, post-doc Jeremy Moix, MIT mathematics professor Alan Edelman and graduate student Ramis Movassagh, and computer scientist Alberto Suarez of the Universidad Autonoma de Madrid.