CDS&E: Fast Computational Methods for Quantum Simulation of 2D Spintronic and Electronic Devices

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Nontechnical:New technologies such as artificial intelligence and the Internet of Things have driven ever increasing demands for computer processing and data storage. There is accordingly an imperative need to develop semiconductor memory and computing devices based on new physical mechanisms and materials for improved performance and power efficiency. Spintronics uses the physical property of electron spin rather than charge, with implications in the efficiency of data storage and transfer. Atomically thin two-dimensional (2D) semiconductors are promising materials with unique physical properties. These new phenomena and materials hold promise for developing new devices and circuits. Computer-aided simulation and design have played an essential and critical role in enabling modern electronics. Fast computational methods and computer-aided design tools for the new classes of 2D spintronic and electronic devices, however, have remain largely undeveloped. This hinders their adoption in future computing and data storage technologies. To address this deficiency, new simulation methods and novel computational techniques will be developed in this project. These will enable fast quantum simulations and design of 2D spintronic and electronic devices. The findings from the proposed effort will have direct impact on research areas such as advanced device design, high-performance computing, low-power electronics, new memory devices, and flexible electronics. Simulation codes and tools will be developed and shared with the research and education community, and students from high school to graduate levels will be engaged in this project.Technical:The goals of the project are to develop fast computational methods and approximations to significantly reduce the computational complexity and improve the computational efficiency for quantum simulation of 2D devices and to explore their applications and limitations in simulation and design of 2D spintronic and electronic devices. The proposed research activities include: (i) develop an unraveling technique for 2D device simulations, which turns the coupled matrix equations in the non-equilibrium Greens function simulations to uncoupled stochastic wave vector equations, (ii) develop scalable, high-performance solutions to the quantum transport equation by taking advantage of the massively parallel general purpose graphics processing unit computational platform, (iii) efficiently treat the transverse dimension of the 2D spintronic and electronic devices by exploiting two approximate methods, (iv) develop a correlation function mixing method to achieve fast and stable convergence, and (v) apply the above computational methods to develop new simulation capabilities and tools for a test suite of transition metal dichalcogenide and devices based on topological insulators (TIs). The project develops the essential knowledge base for computational methods in quantum device simulations, and paves the way toward computationally efficient simulation tools for devices based on the physical properties unique to 2D semiconductors and topological insulators.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.