Mechanics of Multilayered van der Waals Materials and Heterostructures

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This award will develop theoretical and computational models, and experimental methods to advance the fundamental understanding on the mechanics of multilayered van der Waals materials and heterostructures. Such materials and structures have promising applications such as novel detectors, sensors and quantum emitters. The van der Waals materials are considered an important class of quantum materials, critically important for the imminent second quantum revolution (Quantum 2.0). It has been recognized that the presence of strain in the van der Waals materials can profoundly influence their electronic and optical properties, and the strain could be used to tune their physical properties, thus presenting an opportunity for mechanics. To materialize these applications, one must understand the van der Waals interactions between various types of two-dimensional materials and the mechanics governing the strain distributions. If successful, this research would advance the mechanics of materials research to the forefront of the second quantum revolution, opening new opportunities by controlling and manipulating individual quantum systems. The project will provide excellent research and education opportunities for graduate and undergraduate students, and promote diversity by recruiting and mentoring students from underrepresented groups.The objectives of the research include: (i) The development of a theoretical framework for the mechanics of multilayered van der Waals (vdW) materials, based on atomistically informed potential energy functions for the vdW interactions between 2D materials, coupling adhesive normal interactions with periodic shear interactions; (ii) The development of computational models for twisted and strained bilayer vdW materials, including pressurized micro-blisters with inhomogeneous deformation; (iii) The development of multiscale experimental methods to characterize the vdW interactions between various 2D materials. The intellectual merit of the research arises from the integration of theoretical and computational modeling with novel experiments in order to investigate the mechanics of multilayered vdW materials and heterostructures. The multiscale modeling approach complements the first-principles based atomistic models and has the advantage of scaling up for larger systems. Correspondingly, multiscale experiments will be developed, from nanoribbons to micro-blisters, and to centimeter-scale laminated beam specimens. The pressurized micro-blisters offer a tunable approach for strain engineering in potential quantum technology.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.