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Renana Gershoni-Poranne pushes the research for organic electronics

09.03.2021 11:52

Chemistry – A European Journal has published a cover feature by Branco Weiss Fellow Renana Gershoni-Poranne and her research group at ETH Zurich about a novel approach for predicting the electronic properties of a certain type of polycyclic aromatic compounds.

Polycyclic aromatic compounds are the molecular basis of organic electronics, making up the organic component in devices such as organic light-emitting diodes, field effect transistors, and photovoltaics. In particular, the triplet excited state of these systems plays an important part in the electronic processes that make these functionalities possible. In their work, the scientists define simple and intuitive guidelines that allow for prediction of triplet-state characteristics of triplet-state polycyclic systems using only their structure, without the need for any type of sophisticated calculation.

In addition to the applicative use of these guidelines in designing new molecules for organic electronics, this work is a fundamental investigation into the electronic properties of these compounds. The resulting elegant and simple guidelines provide a new lens through which to view and understand these important systems.

In another paper, published earlier in Electronic Structure and highlighted as an Editor’s Choice article, Gershoni-Poranne and her co-authors tackle the problem of high-throughput virtual screening in molecular design and discovery – a key component in this field of research. Even with the capabilities of modern computers, it is a resource consuming and time intensive endeavor to characterize large number of compounds.

In their paper, the authors report on an automated method for characterizing polycyclic aromatic systems of many types, using an additivity scheme Gershoni-Poranne’s group had previously developed. This allows characterization in less than a second, compared to hours or even weeks for the full computation, and without need for additional quantum-mechanical computations. According to the researchers, this process could be an important step towards the discovery of new compounds that can be used for organic electronics.

Read the paper in Chemistry – A European Journal

Read the paper in Electronic Structure