Quantum transport theory for nanoelectronics devices

点击翻译按钮获取中文摘要

The work contained in this discovery grant application tackles several difficult but very important issues of quantum transport theory for nanoelectronic devices. The central theme of the work is charge and spin quantum transport in realistic nanostructures. We will use, extend, and further develop first principles formalism and associated numerical tools for analyzing nonlinear and non-equilibrium charge/spin transport in nanoelectronic systems from atomic point of view. Our techniques take into account the material and chemical details of the device structure, and allow predictions of device characteristics without relying on any phenomenological parameter. Quantitative predictions can therefore be made. Using these methods, we will investigate many important issues of quantum transport in nano-scale devices, including molecular spintronics, spin current physics, magnetic tunnel junctions, transient current driven by voltage pulses, quantum transport properties at high frequency, molecular electronic devices, calculations of electron-phonon scattering in nanoelectronic devices at non-equilibrium, very large scale modeling of semiconductor devices, and electron correlation in quantum dots. Because our theory is microscopic, atomic structural properties of devices under external bias and during current flow will be taken into account. These issues are at the center of nanoelectronic device physics and our work will provide continued substantial impact to this very important and forward looking research field. Our research program provides an excellent training environment for students and postdocs due to its inter-discipline nature, involving quantum physics, chemistry, and materials science.  The theoretical methods and modeling tools to be used and developed by students are state-of-the-art. Their study will be further enriched by our close relationship and collaboration with experimental labs in McGill and elsewhere.