CAREER: Multiscale, Multiphysics Modeling of Synthesis, Manipulation, and Characterization of Si-Ge-Insulator Nanosystems

摘要：主持：Gyeong Hwang机构：德克萨斯大学奥斯汀分校提案号：0449373研究项目：本CAREER项目旨在为硅锗（Si-Ge）绝缘体纳米系统的合成、操作和表征提供理论基础，包括i) Si-SiO2多量子阱，ii)封装在SiO2内的Si纳米线，以及iii)嵌入绝缘体中的Si/Ge纳米晶体（如SiO2， SiOxNy, high-k）。主要研究方向为：(1)研究硅纳米结构氧化的基本机理和硅-氧化物界面性质；硅/锗纳米颗粒在绝缘子表面的生长；绝缘体基体中Si/Ge纳米颗粒的形成；(2)通过整合不同时间和长度尺度上的各种最先进的理论技术，包括第一性原理量子力学、分子动力学、分子力学、蒙特卡罗、和水平集法。成功完成项目的关键包括：(1)利用PI正在进行的表面化学、体动力学、界面相互作用的第一线原理计算和表面生长、相分离和超浅结形成的多尺度建模，以及(2)PI与材料研究中的实验学家/理论家的紧密合作。他们将分享他们在硅锗绝缘体纳米系统的合成/表征和电子/光学性质计算方面的专业知识。该项目的进展将有助于I)实现在原子尺度上对Si/Ge纳米结构的尺寸和维度的实验控制，ii)理解结构与电子/光学性质之间的关系，并将反过来iii)指导未来电子和光电器件的Si-Ge绝缘体纳米系统的合理设计和制造，而无需缓慢且昂贵的尝试和修改制造周期。本项目的基础知识和计算技术/工具将进一步应用于理解各种半导体-半导体和半导体-氧化物纳米系统的合成、操作和表征。更广泛的影响/教育：计划的教育活动包括：(1)课程发展，帮助化学工程专业的学生在掌握基础物理和化学的基础上学习加工概念，使他们能够在新兴的基于纳米技术的电子、化学和相关行业中发挥重要作用；(2)促进妇女和未被充分代表的少数民族进一步参与前沿研究领域，提高社区对科学技术的兴趣水平。PI参加了美国4 ~ 11年级韩裔学生的全国数学竞赛（NMC），并计划举办向NMC参加者介绍各种新兴技术的辅导课。这次活动成功地激发了学生们对数学和科学与工程领域的兴趣。

ABSTRACTPI: Gyeong Hwang Institution: University of Texas-AustinProposal Number: 0449373Research: This CAREER project aims to develop the theoretical foundations for the synthesis, manipulation, and characterization of silicon-germanium (Si-Ge) insulator nanosystems, including i) Si-SiO2 multi quantum wells, ii) Si nanowires encapsulated within SiO2, and iii) Si/Ge nanocrystals embedded in insulator (such as SiO2, SiOxNy, high-k). The research activities will focus on (1) investigation of the fundamental mechanics of oxidation of Si nanostructures and Si-oxide interfacial properties; growth of Si/Ge nanoparticles on insulator surfaces; formation of Si/Ge nanoparticles in insulator matrices; and defect engineering and chemical doping in Si-Ge-Insulator nanosystems and (2) development of predictive multiscale, multiphysics models capable of linking the synthesis and structure of the nanostructured materials systems to their properties in diverse process conditions and environments, by integrating various state-of-the-art theoretical techniques at different time and length scales including first principles quantum mechanics, molecular dynamics, molecular mechanics, Monte Carlo, and level set method.Keys to successful completion of the project involve (1) leveraging of the PI's ongoing research in first principles calculations of surface chemistries, bulk dynamics, and interfacial interactions and multiscale modeling of surface growth, phase separation, and ultrashallow junction formation, and (2) the strong collaborations the PI has with experimentalists/theorists in material research, who will share their expertise in synthesis/characterization and electronic/optical property computations of Si-Ge-Insulator nanosytems. Progress from this project will contribute to I) realizing experimental control of the size and dimensionality fo Si/Ge nanostructures on the atomic scale and ii) understanding the relationships between the structure and electronic/optical properties, and will in turn iii) guide the rational design and fabrication of Si-Ge-Insulator nanosystems for future electronic and optoelectronic devices, without slow and costly try-and-modify fabrication cycles. The fundamental knowledge and computational techniques/tools from this project will be further applied to understanding the synthesis, manipulation, and characterization of a variety of semiconductor-semiconductor and semiconductor-oxide nanosystems.Broader Impact/Education:The planned educational activities include (1) curriculum development to help chemical engineering students to learn processing concepts with a solid grasp of the underlying physics and chemistry so that they can play a vital role in emerging nanotechnology-based electronic, chemical and related industries, and (2) outreach to promote further involvement of women and underrepresented minorities in forefront research areas and raise the level of community interest in science and technology.The PI takes part in the National Mathematics Competition (NMC) for Korean-American students in grades 4-11, and plans to organize a tutorial to introduce to the NMC participants a variety of emerging technologies. The event has succeeded in stimulating students' interests in mathematics and careers in the fields of science and engineering.