22 September 2015 X-ray absorption spectroscopy: towards more reliable models in material sciences
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The creation of molecular models and the finding and understanding of structure-property relationships are the most crucial steps when developing new materials. While many great findings and inventions in the history of science and technology strongly relied on a certain degree of randomness, it becomes vital at a certain stage of development to really understand why a certain material has beneficial properties in order to create better and better materials. In in the development of organometallic light-emitting materials, scientists often use structural models based on crystallography, e.g. data obtained by the investigation of single crystal samples. Based on these models, further analyses, and comparison to known substances or so-called "chemical intuition" then leads to the proposition of modified, next-generation materials, which may or may not be realized by chemical synthesis.

While this approach has been executed with great success in the past, problems arise in cases where the initial model is too simple, inaccurate or even false. In this article, we propose an alternate approach to prevent such problems: the use of X-ray absorption spectroscopy (XAS), a long-known technique, in material science. In several case studies, we highlight problematic examples from the past and show where and how XAS was and could be used to prevent erroneous models.
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Manuela Wallesch, Manuela Wallesch, Stefan Bräse, Stefan Bräse, Thomas Baumann, Thomas Baumann, Daniel Volz, Daniel Volz, } "X-ray absorption spectroscopy: towards more reliable models in material sciences", Proc. SPIE 9566, Organic Light Emitting Materials and Devices XIX, 956609 (22 September 2015); doi: 10.1117/12.2185767; https://doi.org/10.1117/12.2185767

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