The Clean Energy Project researchers have published a paper in the journal Nature Communications, which describes their preliminary work in developing a method for discovering new materials for use in solar cells.
"From computational discovery to experimental characterization of a high hole mobility organic crystal"
Lay Person Abstract:
The paper describes how the researchers start with a known organic semiconductor compound and use this as a starting point for creating many new hypothetical compounds. Using quantum molecular simulation software they are able to predict the properties of the compounds and use these predictions to choose the most promising ones for further laboratory study. They have demonstrated that the techniques work and are now screening a large number of such compounds using World Community Grid. They plan to publish the 1000 best candidate compounds for all scientists to study further. The goal is to find a compound that is both inexpensive to produce and with a high efficiency in converting sunlight into electrical energy.
For organic semiconductors to find ubiquitous electronics applications, the development of new materials with high mobility and air stability is critical. Despite the versatility of carbon, exploratory chemical synthesis in the vast chemical space can be hindered by synthetic and characterization difficulties. Here we show that in silico screening of novel derivatives of the dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene semiconductor with high hole mobility and air stability can lead to the discovery of a new high-performance semiconductor. On the basis of estimates from the Marcus theory of charge transfer rates, we identified a novel compound expected to demonstrate a theoretic twofold improvement in mobility over the parent molecule. Synthetic and electrical characterization of the compound is reported with single-crystal field-effect transistors, showing a remarkable saturation and linear mobility of 12.3 and 16 cm2 V−1 s−1, respectively. This is one of the very few organic semiconductors with mobility greater than 10 cm2 V−1 s−1 reported to date.
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