Modern materials science has become a data-rich discipline thanks to rapid accumulation of vast empirical information on the structures and properties of materials. These developments open exciting opportunities for knowledge discovery in materials databases to inform the rational design of novel materials. Rational design of novel materials with the specific desired properties can be facilitated by innovative informatics technologies. Bringing these approaches into materials research will further develop and proliferate emerging field of materials informatics.<br/><br/>We employed machine learning and Cheminformatics approaches to accelerate the experimental discovery of new, effective photoelectrodes for solar cells. Cheminformatics is a practice of representing chemical substances in the form of numerical descriptors calculated from their structures and using this unique representation to establish quantitative relationships between chemical structures and their physico-chemical or biological properties. Building upon our experience in developing a database of electronic properties of materials (AFLOWLIB), we adapted several methods to encode and represent compounds in multi-dimensional chemical descriptor space, build Quantitative Materials Structure-Property Relationship [QMSPR] models, and mine virtual libraries of inorganic crystals.<br/><br/>Dye-sensitized solar cells (DSSC) represent an exciting next-generation option for photovoltaic devices because they are inexpensive and easily produced by wet-chemical methods. However, the efficiency of most current DSSCs is ca. 10% with a few examples approaching the 12-13% threshold. The most important bottleneck to realizing such devices is the type of material used as the hole-conducting, p-type photoelectrode; currently, nickel oxide (NiO) is the material of choice. Unfortunately, its performance is limited by several factors including fast recombination, low hole mobility, and the ability to oxidize the reduced form of electrolyte. In this talk, we will show a first successful application to searching for more efficient material to replace NiO.

Design of better photovoltaic materials with cheminformatics approaches

251st National Meeting (2016)

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