MRS Communications Abstracts
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ARTIFICIAL INTELLIGENCE PROSPECTIVE Growing field of materials informatics: Databases and artificial intelligence Alejandro Lopez-Bezanilla, Los Alamos National Laboratory, USA; Peter B. Littlewood, Argonne National Laboratory, and University of Chicago, USA The paradigm of molecular discovery in the chemical and pharmaceutical industry has followed a repetitive succession of screening and synthesis, involving the analysis of individual molecules that were both natural and produced. This ability to generate and screen libraries of compounds has found an echo in solid-state physics with the demand to explore and produce new materials for testing. In response to this demand, a golden age of materials discovery is being developed, with progress on important areas of both basic science and device applications. The confluence of theoretical and simulation methods, together with the availability of computation resources, has established the “materials genome” approach that is used by a growing number of research groups around the world with the goal of innovating on materials through systematic discovery. The authors provide an overview of this group of methodologies in tackling the ever-increasing complexity of computational materials science simulations. Computational simulation is highlighted as a major component of rational design and synthesis of new materials with targeted properties, describing progress on databases and large data treatment. Tools for new materials discovery, including progress on the deployment of new data repositories, the implementation of high-throughput simulation approaches, and the development of artificial intelligence algorithms, are discussed. doi.org/10.1557/mrc.2020.2
PROSPECTIVES A perspective on overcoming water-related stability challenges in molecular and hybrid semiconductors Mark Nikolka, University of Cambridge, UK Molecular semiconductors synergize a variety of uniquely advantageous properties such as excellent absorption and emission properties, soft and deformable mechanical properties, and mixed ionic and electrical conduction. Over the past two decades, this outstanding set of features has put molecular semiconductors in the spotlight for a variety of optoelectronics and sensing applications. When it comes to mass-market adaptation, however, a challenge in these soft and van der Waals-bonded materials remains their electrical as well as environmental stability and degradation. The authors summarize their current understanding of why organic semiconductors degrade with a strong emphasis placed on the quintessential role played by water in this process. Furthermore, it will be revisited by which mechanisms water-related stability shortcomings might be addressed in the future, and how these lessons can be translated to relevant hybrid systems such as perovskites and carbon nanotubes. Throughout this discussion, some parallels and key differences between organic and hybrid materials will be highlighted, and it will be elaborated on how this affects the associated device stabilit
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