Theoretical investigation of emerging electronic materials and devices

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* * * * * This DG is for supporting my research program of quantum transport theory and nanoelectronic device physics, and the development of powerful modeling tools for emerging electronic materials and devices. The long term goal is to achieve a comprehensive and universal framework which I call atomistic-TCAD: for atomic first principles based technology computer aided design (TCAD). This framework is to quantitatively analyze nonlinear and non-equilibrium quantum transport of charge, spin, valley and other quasi-particles in realistic nanostructures by atomic first principles without any phenomenological and uncontrolled parameters.*** *To achieve atomistic-TCAD, my theoretical/methodological developments have two focuses. (1) For investigating emerging electronic materials, Kohn-Sham (KS) density functional theory (DFT) will be used. However, KS-DFT can typically solve problems comprising of a few hundred atoms unless using drastic approximations. This “size problem” must be solved for atomistic-TCAD. To this end, we will develop a new KS-DFT methodology named RESCU (real space electronic calculator) which we invented recently: RESCU can solve materials problems involving many thousands – up to 14,000 atoms as we have tested, on small computer sources. (2) For investigating quantum transport, the standard first principles approach is by carrying out DFT within the nonequilibrium Green's function (NEGF) framework – a formalism invented by us some time ago. We will develop new approaches to solve the NEGF-DFT equations much more efficiently so that realistic device properties can be predicted. We will also develop methods for handling strong electron-electron correlation effects and to analyze transient transport properties. *** Using our methodology, we shall solve many fundamentally interesting and practically important problems, including: quantum transport properties of the recently discovered Weyl topological semimetals, magnetic polariton effects in microwave sensing by spintronics, quantum transport of the valley degrees of freedom by electrical, optical and thermal driving forces, high frequency and transient currents, strain effects in 3D FinFETs, the scaling of defect formation energy versus system size, emerging carbon and other 2D nanostructures on high-κ materials, anomalous Hall coefficients, resistive random access memory cells, surface science for nanostructures and scanning probe image simulations, etc. Our work will provide substantial impact to nanoelectronic device physics.*** *My research program provides excellent training environment for HQP due to its interdisciplinary nature involving quantum physics, electronic engineering, chemistry and materials science. The theoretical methods and modeling tools to be developed and used are state-of-the-art. The training is further enriched by our close collaborations with experimental labs.********