Bottom-up computational design of hybrid 2D/3D nanostructures

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Thanks to their unique and remarkable physical and electronic properties, two-dimensional (2D) materials open up new categories of physics that are not available in conventional three-dimensional (3D) materials, promising unprecedented possibilities for nanotechnology and attracting enormous interests worldwide. However, the application of 2D materials is seriously bottlenecked by difficulties in large-scale high-quality fabrication and precise material manipulation. Aiming to tackle the above challenges, this NSERC Discovery Grants (DG) program proposes to explore novel design routes to directly transform 2D materials or to integrate them with 3D nanomaterials into hybrid 2D-3D nanostructures. Such hybrid nanostructures retain many unique properties of its 2D components while provide a bulk form to ease manipulation and incorporation in the device design. Meanwhile they also serve as an efficient means to ease the application of external fields, such as electric and strain fields, to engineer the properties of 2D materials, providing a path towards the design of tunable nanodevices. ***Employing a multi-scale computational approach that involves several simulation and modeling techniques, several representative hybrid 2D-3D nanostructures will be rigorously studied. Meanwhile, the physics-based materials modeling and simulations will be meshed with the machine learning framework to accelerate the exploration and design of hybrid 2D-3D nanostructures. The proposed NSERC DG program is firmly founded on my strong research activities on 2D nanomaterials, which are largely enabled by my current NSERC DG (2012-2017). The knowledge, understanding and computational tools I amassed in those activities are valuable assets that will be largely applicable to this DG program, putting me in a perfect position to tackle the proposed research. ***The expected research outcomes will provide unprecedented insights for the realization of bottom-up nanotechnology for next-generation nanodevices on base of 2DNMs. This NSERC DG program also represents a pioneering effort in Canada to apply the integrated computational materials engineering (ICME) to innovate nanotechnology. A number of high quality personnel (HQP) will be trained. Through the training, they will master a broad spectrum of ICME tools and become experts in the field of computational materials science, constituting an invaluable group of talents for employment by Canadian industries and academia. **