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

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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.