Materials‐Informatics‐Assisted High‐Yield Synthesis of 2D Nanomaterials through Exfoliation

A variety of inorganic and organic nanosheets with characteristic structures and properties can be synthesized through exfoliation of layered materials. However, in general, immense time and efforts are required for exploration of exfoliation conditions and characterization of nanosheets. In addition, it is challenging to improve the yield of nanosheets obtained through exfoliation. Here a materials‐informatics‐assisted high‐yield synthesis of nanosheets is proposed, which does not require experience and intuition. Layered composites containing inorganic layers and interlayer organic guests are delaminated into nanosheets in a variety of dispersion media. First, an experimental screening is performed to find efficient exfoliation conditions and obtain a training dataset for the informatics approach. Sparse modeling is then used facilitating the extraction of important factors predicting the yield of nanosheets. High‐yield (up to ≈50%) synthesis of nanosheets is demonstrated in unknown systems in a minimum number of experiments. The yield is higher than those typically reported for layered materials. It is expected that the effective combination has potentials for not only discovery of compounds but also structure control of materials. A high‐yield synthesis of nanosheets through exfoliation is achieved by a materials‐informatics approach combined with experiments, calculations, and data science. An important factor for prediction of the yield is extracted by an experimental screening and sparse modeling. A high‐yield (up to 50%) synthesis of nanosheets is demonstrated based on the prediction in a minimum number of experiments.