Simulation-Based Predictive Analysis and Optimization of Multi-Layer 2D Flexible Nanoelectronic Devices

电子行业在过去十年中发生了巨大变化，其重点从高性能转向移动应用；当今的技术驱动因素通常以低功耗、轻量级、透明和灵活的功能为目标。在这方面，一种新型的薄的2D层状纳米材料是有利的，它为新兴的电子器件提供了大量的机会。**像高度受限的传统3D半导体一样，层状材料的电子性质随着材料的厚度(即层数)而显著变化，但以完全不同的方式变化，以至于能带结构的变化超出了简单的物理限制效应。此外，与单层材料不同，多层体系的输运性质受到相邻层之间相互作用的显著影响。此外，2D材料的不同组合，特别是那些包括人工横向异质结构的材料(例如，石墨烯和六方氮化硼)，可以实现新的功能。这种新型的2D材料由于其薄性和灵活性，在未来的电子设备中很有希望，特别是在塑料基板上。然而，我们对多层柔性电子器件的了解还处于起步阶段，目前我们对这些器件的制造和工程方法还远远不是最优的。因此，拟议的发现资助计划将通过高效的计算机模拟，寻求对支撑多层2D柔性纳米电子学的基本科学和复杂工程问题的关键的新的基本理解。**该计划将建立在申请人最近对基于各种纳米材料的新兴设备的量子传输模拟研究的基础上，包括纳米线(1D)、石墨烯(2D)和受限InAs(3D)。从模拟的角度来看，多层2D纳米电子学的研究需要与单层或受限3D半导体器件完全不同的方法。因此，研究多层体系中的量子输运，特别是面外应变情况下的量子输运将是这一领域的开创性工作。在追求该计划的总体目标时，将在未来五年内解决几个较短期的目标，每个目标都将推进层状材料电子学的知识状况，并为传授计算纳米技术研究的前沿技能提供独特的培训环境：(1)通过原子量子输运模拟获得对具有外部应力的层状材料柔性电子学的基本了解；(2)提供此类纳米器件的准确预测和最终优化；(3)开发高效的并行代码，以快速解决2D柔性电子器件的大规模扩散传输问题；(4)用实验校准理论模型。**本研究项目的成果将为多层2D柔性电子设备提供深入的见解，为未来的超便携和柔性电子设备奠定关键基础。目前，全球半导体产业每年有3000亿美元的市场，随着信息来源从桌面设备迅速转移到移动设备，这一研究计划的发展将为加拿大的IT行业带来巨大的经济效益。此外，这项研究将通过HQP培训帮助加拿大站在纳米电子研究的前沿；两名博士生、三名MASC学生和一名本科生将接受培训，获得包括非平衡格林函数方法在内的独特的数值模拟技能，该项目的毕业生将受到研究机构和行业的高度追捧。

The electronics industry has changed dramatically over the last decade, shifting its focus from high performance to mobile applications; today's technology drivers typically target low-power, lightweight, transparent and flexible functionality. In this regard, a new class of thin, 2D layered nanomaterials is favorable, offering numerous opportunities for emerging electronic devices.**Like highly confined conventional 3D semiconductors, electronic properties of layered materials change substantially with the thickness of material (i.e., the number of layers), but in a quite different manner such that the change of band structure is beyond the simple physical confinement effects. In addition, unlike single-layer materials, the transport properties of a multi-layer system are significantly affected by interactions between the neighboring layers. Furthermore, different combination of 2D materials, particularly those that include artificial lateral heterostructures (e.g., graphene and hexagonal boron nitride), may enable new functionality. Such novel 2D materials are promising for future electronic devices specifically on plastic substrates due to their thinness and flexibility. However, our understanding of multi-layer flexible electronic devices is still in its infancy and our current fabrication and engineering methods for these devices are far from optimal. Therefore, the proposed Discovery Grant program will pursue critical new fundamental understanding of the basic scientific and complex engineering problems underlying multi-layer 2D flexible nanoelectronics through highly efficient computer simulations.**The program will build upon the applicant's recent research in quantum transport simulations for emerging devices based on various nanomaterials including nanowires (1D), graphene (2D) and confined InAs (3D). From the simulation viewpoint, the investigation of multi-layer 2D nanoelectronics calls for fundamentally different approaches from single-layer or confined 3D semiconductor devices. Therefore, the investigation of quantum transport in multi-layer systems, especially in the presence of out-of-plane strain will indeed be groundbreaking in this field. In pursuing the program's overall goals, several shorter-term objectives will be addressed over the next five years, each of which will advance the state-of-knowledge on layered material electronics and provide a unique training environment for imparting leading edge skills in computational nanotechnology research: (1) To obtain fundamental understanding of layered-material flexible electronics with external stress through atomistic quantum transport simulations; (2) To provide accurate predictions and ultimate optimization of such nanodevices; (3) To develop a highly efficient parallel code to quickly solve large-scale diffusive transport problems of 2D flexible electronics; (4) To calibrate theoretical models with experiments.**Outcomes of this research program will provide deep insights into multi-layer 2D flexible electronics, laying critical groundwork for the future, ultra-portable and flexible electronic devices. Currently global semiconductor industry has a $300 billion market per year and the development of this research program will bring huge economic benefit to Canada's IT industries as the source of information is shifting rapidly from desktop to mobile devices. In addition, this research will help position Canada at the forefront of nanoelectronics research through HQP training; two PhD and three MASc and one Undergraduate Co-op students will be trained to acquire unique skills of numerical simulations including non-equilibrium Green's function method, and graduates from this program will be highly sought after by both research organization and industries.