Theoretical investigation of emerging electronic materials and devices

新兴电子材料与器件的理论研究

• 批准号: RGPIN-2016-04191
• 负责人: Guo, Hong
• 金额: $ 6.92万
• 依托单位: McGill University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2016
• 资助国家: 加拿大
• 起止时间: 2016-01-01 至 2017-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=614903
• 关键词: Theoretical; investigation; emerging; electronic; materials

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.

这个DG是为了支持我的量子输运理论和纳米电子器件物理的研究项目，以及为新兴的电子材料和器件开发强大的建模工具。我们的长期目标是实现一个全面和通用的框架，我称之为原子-TCAD：基于原子第一原理的技术计算机辅助设计(TCAD)。这个框架是用原子第一原理来定量分析现实纳米结构中电荷、自旋、谷等准粒子的非线性和非平衡量子输运，而不需要任何唯象的和不可控的参数。 为了实现原子化的TCAD，我的理论/方法发展有两个重点。(1)用Kohn-Sham(KS)密度泛函理论(DFT)研究新兴电子材料。然而，KS-DFT通常可以解决由数百个原子组成的问题，除非使用激进的近似。原子式TCAD必须解决这个“尺寸问题”。为此，我们将开发一种新的KS-DFT方法，名为RESCU(真实空间电子计算器)，这是我们最近发明的：RESCU可以在小型计算机资源上解决涉及数千-多达14,000个原子的材料问题。(2)对于研究量子输运，标准的第一原理方法是在非平衡格林函数(NEGF)框架内进行密度泛函(DFT)--这是我们一段时间前发明的一种形式。我们将开发新的方法来更有效地求解NEGF-DFT方程，以便能够预测真实的器件特性。我们还将开发处理强电子-电子关联效应和分析瞬时输运特性的方法。 使用我们的方法，我们将解决许多基本有趣和重要的问题，包括：最近发现的Weyl拓扑半金属的量子输运性质，自旋电子学在微波传感中的磁极化效应，电、光和热驱动下的山谷自由度的量子输运，高频和瞬时电流，3D FinFET中的应变效应，缺陷形成能与系统尺寸的比例，高κ材料上出现的碳和其他2D纳米结构，反常霍尔系数，电阻性随机存取存储单元，纳米结构的表面科学和扫描探针图像模拟等。 我的研究项目为HQP提供了良好的培训环境，因为它涉及量子物理、电子工程、化学和材料科学等多个学科。要开发和使用的理论方法和建模工具都是最先进的。我们与实验实验室的密切合作进一步丰富了培训内容。