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。 采用多尺度计算方法，涉及几个模拟和建模技术，几个代表性的混合2D-3D纳米结构将被严格研究。同时，基于物理的材料建模和模拟将与机器学习框架相结合，以加速混合2D-3D纳米结构的探索和设计。拟议的NSERC DG计划是建立在我对2D纳米材料的强大研究活动的基础上的，这些研究活动主要是由我目前的NSERC DG（2012-2017）实现的。 我在这些活动中积累的知识，理解和计算工具是宝贵的资产，将在很大程度上适用于这个DG计划，使我处于一个完美的位置来处理拟议的研究。 预期的研究成果将为实现基于2DNMs的下一代纳米器件的自下而上的纳米技术提供前所未有的见解。这个NSERC DG计划也代表了加拿大应用集成计算材料工程（ICME）创新纳米技术的开创性努力。 将培训一批高素质人员。 通过培训，他们将掌握广泛的ICME工具，并成为计算材料科学领域的专家，为加拿大工业和学术界提供宝贵的人才。

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.