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

由于其独特和显着的物理和电子特性，二维（2D）材料开辟了传统三维（3D）材料所不具备的新的物理类别，为纳米技术带来了前所未有的可能性，并吸引了全世界的巨大兴趣。然而，二维材料的应用受到大规模高质量制造和精确材料操作的困难的严重阻碍。为了应对上述挑战，NSERC发现赠款（DG）计划提出探索新的设计路线，直接将2D材料或将其与3D纳米材料集成为混合2D-3D纳米结构。这种混合纳米结构保留了其2D组件的许多独特性质，同时提供了一种散装形式，以便于操作和纳入器件设计。同时，它们还可以作为一种有效的手段来简化外部场的应用，如电场和应变场，以设计2D材料的特性，为可调纳米器件的设计提供了一条途径。

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.