Two-dimensional (2D) materials are widely used as key components in the fields of energy conversion and storage, optoelectronics, catalysis, biomedicine, etc. To meet the practical needs, molecular structure design and aggregation process optimization have been systematically carried out. The intrinsic correlation between preparation methods and the characteristic properties is investigated. This review summarizes the recent research achievements of 2D materials in the aspect of molecular structure modification, aggregation regulation, characteristic properties, and device applications. The design strategies to fabricate functional 2D materials starting from precursor molecules are introduced in detail referring to organic synthetic chemistry and self-assembly technology. It provides important research ideas for the design and synthesis of related materials.
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