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| Paper IPM / CMNL / 16985 |
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Van der Waals (vdW) integration of two dimensional (2D) crystals into functional heterostructures emerges as a powerful tool to design new materials with fineâ? tuned physical properties at an unprecedented precision. The intermolecular forces governing the assembly of vdW heterostructures are investigated by firstâ? principles models, yet translating the outcome of these models to macroscopic observables in layered crystals is missing. Establishing this connection is, therefore, crucial for ultimately designing advanced materials of choiceâ? tailoring the composition to functional device properties. Herein, components from both vdW and nonâ? vdW forces are integrated to build a comprehensive framework that can quantitatively describe the dynamics of these forces in action. Specifically, it is shown that the optical band gap of layered crystals possesses a peculiar ionic character that works as a quantitative indicator of â?æ
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