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

Abstract

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 we propose a materials-informatics-assisted high-yield synthesis of nanosheets, 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 obtaina 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 approximately 50 %) syntheses of nanosheetsare demonstrated in unknown systems in a minimum number of experiments. The yield is higher than those typically reported for layered materials. We expect that the effective combination has potentials for not only discovery of compounds but also structure control of materials.

Amorphous 2D materials containing a conjugated-polymer network

“…A variety of exfoliation methods and processes have been studied for layered materials 1,[12][13][14][15][16] . Layered compounds consisting of the layers stacked via van der Waals interaction, such as graphite, boron nitride, and metal dichalcogenides, are exfoliated into nanosheets in liquid phase with application of certain stimuli 12 .…”

Formation processes, size changes, and properties of nanosheets derived from exfoliation of soft layered inorganic–organic composites

“…The correlation of the sizes between the TEM image and DLS analysis was reported in previous studies. 35,53 These results suggest that DLS analysis can be used not for accurate characterization but for rough estimation of the lateral size instead of the time-consuming microscopy observations.…”

“…29,30 Titanate nanosheets with different sizes were formed from different guestmedium combinations. 34,35 In the present work, the layered composites of manganese oxide and C 14 -NH 2 (C 14 -MnO 2 ) were exfoliated into nanosheets in toluene. The layered C 14 -MnO 2 was prepared by the method in our previous report.…”

“…This exfoliation method has potential for synthesis of nanosheets with controlled yield, size, and surface chemistry. [29][30][31][32][33][34][35][36][37] The exfoliation behavior can be changed with different combinations of interlayer guests and dispersion media. However, the exfoliation processes and stability of the resultant nanosheets have not been fully studied in previous work.…”

“…1). 29,30,34,35 However, the exfoliation processes were not studied in our previous work. Mechanistic studies including the processes and related parameters were reported for other exfoliation methods.…”