Quantum transport theory for nanoelectronics devices

这项发现拨款申请中包含的工作解决了纳米电子设备量子输运理论的几个困难但非常重要的问题。这项工作的中心主题是现实纳米结构中的电荷和自旋量子传输。我们将使用、推广和进一步发展第一性原理理论和相关的数值工具，从原子的角度分析纳米电子系统中的非线性和非平衡电荷/自旋输运。我们的技术考虑了器件结构的材料和化学细节，并允许在不依赖任何现象学参数的情况下预测器件特性。因此，可以进行定量预测。利用这些方法，我们将研究纳米器件中量子输运的许多重要问题，包括分子自旋电子学、自旋电流物理、磁隧道结、电压脉冲驱动的瞬变电流、高频量子输运性质、分子电子器件、非平衡状态下纳米电子器件中电子-声子散射的计算、半导体器件的超大规模模拟以及量子点中的电子关联。由于我们的理论是微观的，我们将考虑外偏压下和电流流动过程中器件的原子结构特性。这些问题是纳米电子器件物理的核心，我们的工作将继续对这一非常重要和具有前瞻性的研究领域产生重大影响。我们的研究项目由于其跨学科的性质，为学生和博士后提供了一个很好的培养环境，涉及量子物理、化学和材料科学。学生使用和开发的理论方法和建模工具都是最先进的。我们与麦吉尔和其他地方的实验实验室的密切关系和合作将进一步丰富他们的研究。

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.