AsianScientist (Nov. 7, 2017) – Scientist in Japan have developed a computerized method to model perovskite oxide interfaces, which could help in the identification of useful structures in electronics. They published their findings in the Journal of Applied Crystallography.
Perovskites are a type of mineral and class of materials that have been attracting a great deal of attention for their potential applications to technologies such as solar cells. These unique materials have well-ordered structures and show many interesting properties that could be useful in other areas of electronics.
Different kinds of perovskites, with different properties, can be evenly joined together without breaking lattice coherency. Being able to examine the structures at these interfaces is important for researchers studying perovskites, but current techniques lack resolution or produce complex results that are very difficult to analyze.
In this study, researchers at Osaka University have found a way to model perovskite oxide interfaces with great precision and accuracy.
“Typical scanning transmission electron microscopy on perovskite oxides requires samples to be cut, which can damage the surface and affect resolution. Surface X-ray diffraction approaches avoid these effects, but analyzing the data is complex that few people are using this method,” said Dr. Masato Anada of Osaka University.
“Our Monte Carlo-based refinement method provides a fast way to search for the most probable structure from X-ray data, and is versatile enough to be applied to more variable interfaces,” he added.
Monte Carlo methods help predict what the structure of an interface probably looks like. By making small changes, with certain restrictions, many different possible structures can be randomly simulated. Applying this technique to the interface between perovskites and comparing simulated X-ray data with real measurements, the researchers were able to rapidly identify the most likely perovskite structures. The final structure refined by their modelling was very close to actual structure of the interface.
“Features of perovskite interfaces are ideal for testing out certain theories in condensed matter physics and for making new types of electronic materials systems,” said Dr. Yusuke Wakabayashi of Osaka University.
“Our approach makes analyzing the complex structural data of these interfaces much easier, and it is also robust for uneven interfacial structures. This approach should be useful for anyone currently investigating these structures,” he added.
The article can be found at: Anada et al. (2017) Bayesian Inference of Metal Oxide Ultrathin Film Structure Based on Crystal Truncation Rod Measurements.
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Source: Osaka University; Photo: Pexels.
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