Efficient Syntheses of 2D Materials from Soft Layered Composites Guided by Yield Prediction Model: Potential of Experiment-Oriented Materials Informatics

Kyohei Noda, Yasuhiko Igarashi, Hiroaki Imai, Yuya Oaki

Research output: Contribution to journalArticle

Abstract

Exfoliation is a common route to synthesize 2D materials such as monolayered and few-layered nanosheets. However, it is not easy to control the breaking-down process. This work shows a new exfoliation strategy for generation of nanosheets from soft layered composites in high yield. Soft layered composites of inorganic hosts and organic guests are exfoliated into nanosheets in organic dispersion media. A simple yield prediction model is constructed on small-scale experimental data by sparse modeling, a data-scientific approach, combined with chemical perspective. The prediction model indicates the guest–medium combinations enabling high- and low-yield syntheses of the nanosheets. The high- and low-yield syntheses are actually achieved on different types of layered transition metal oxides in a minimum number of experiments. The number of experiments is reduced by 94%. The experimental optimization realizes further improvement of the yield, namely, shortening the exfoliation time. The present strategies can be applied to obtain a variety of 2D materials through exfoliation. Moreover, the present work suggests that combination of small experimental data, data-scientific approach, and chemical perspective, i.e., experiment-oriented materials informatics, has potentials for acceleration of materials design.

Original languageEnglish
Article number2000084
JournalAdvanced Theory and Simulations
Volume3
Issue number7
DOIs
Publication statusPublished - 2020 Jul 1

Keywords

  • exfoliation
  • materials informatics
  • nanosheets
  • small data
  • soft layered composites

ASJC Scopus subject areas

  • General
  • Modelling and Simulation
  • Numerical Analysis
  • Statistics and Probability

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