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

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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.