GOALI: Physically Based Models of Atomic Layer Deposition for High-Throughput Reactor Design

GOALI：用于高通量反应器设计的基于物理的原子层沉积模型

• 批准号: 1160132
• 负责人: Raymond Adomaitis
• 金额: $ 29.65万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-07-01 至 2017-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1160132&HistoricalAwards=false
• 关键词: GOALI; Physically; Based; Models; Atomic

With new energy, electronics, and consumer product applications, and the emergence of highthroughput reactor designs, Atomic Layer Deposition (ALD) is set to become a major thin-film manufacturing tool. Deposited using an alternating sequence of exposures to gas-phase precursors that would otherwise spontaneously react, ALD allows for the controlled deposition of a wide range of ultra-thin films at relatively low temperatures and potentially perfect conformality. Despite the upsurge in ALD process and equipment development, research on modeling deposition mechanisms and reaction kinetics in particular, continues to lag efforts devoted to new precursor chemistries and reactor designs. Because ALD is by its essential nature a completely dynamic process with no equivalent to steady-state deposition, the objective and primary intellectual merit of this proposal is to develop physically based models describing both ALD reaction rates and the changes occurring on the growth surface using transition-state (absolute rate) theory concepts. To achieve this objective, we identify three distinct subprojects to be pursued in this proposal: 1. Transition state rate model development for both reference and industrially relevant ALD reactions, combined with efficient numerical techniques to compute limit cycle solutions corresponding to continuous ALD reactor operation enabling optimization of the cyclic process.2. Development of micro- and nano-scale precursor transport models in the form of ballistic transport simulations coupled to the new surface reaction models, and spatial discretization techniques to simulate the time-evolution of the growth surface position.3. Validation of the reaction kinetics and ballistic transport models using reactors of the proposal industrial partner and dissemination of the rate modeling methods to the ALD community. The basic surface science research, numerical techniques, and reactor process research necessary to address the research goals described will potentially have a broad impact by contributing fundamentally to thin-film process engineering. Likewise, the physically based modeling methods developed are intended to be distributed to the ALD research and development community, further accelerating the range of applications of this manufacturing technology. The proposed research program will offer a unique educational opportunity for the engineering graduate students involved, giving them exposure to the scientists and engineers developing the next generation of ALD processes at Cambridge NanoTech. Furthermore, with support of this proposal, the PI will continue to develop hands-on demonstrations of the products of thin film engineering which will be used for middle- and high-school level outreach programs.

随着新能源、电子和消费产品的应用，以及高通量反应器设计的出现，原子层沉积（ALD）将成为主要的薄膜制造工具。ALD使用交替暴露于气相前体的顺序沉积，否则会自发反应，ALD允许在相对较低的温度和潜在的完美保形性下控制沉积各种各样的超薄膜。尽管ALD工艺和设备开发的热潮，特别是对沉积机制和反应动力学建模的研究，继续落后于致力于新的前体化学和反应器设计的努力。由于ALD的本质是一个完全动态的过程，不等同于稳态沉积，这个建议的目标和主要的智力价值是开发基于物理的模型，描述ALD反应速率和使用过渡态（绝对速率）理论概念的生长表面上发生的变化。为了实现这一目标，我们确定了三个不同的子项目，在本提案中进行：1。参考和工业相关ALD反应的过渡态速率模型开发，结合有效的数值技术来计算对应于连续ALD反应器操作的极限环解，从而实现循环过程的优化。2.发展微米和纳米尺度的前体传输模型，其形式为与新的表面反应模型相耦合的弹道传输模拟，以及空间离散化技术，以模拟生长表面位置的时间演化。使用建议工业合作伙伴的反应器验证反应动力学和弹道传输模型，并向ALD社区传播速率建模方法。基本的表面科学研究，数值技术和反应器工艺研究，以解决所描述的研究目标，将有可能产生广泛的影响，从根本上促进薄膜工艺工程。同样，开发的基于物理的建模方法旨在分发给ALD研究和开发社区，进一步加速这种制造技术的应用范围。拟议的研究计划将提供一个独特的教育机会，为工程研究生参与，让他们接触到科学家和工程师开发下一代的ALD工艺在剑桥纳米技术。此外，在这项建议的支持下，PI将继续开发薄膜工程产品的实践演示，这些产品将用于初中和高中水平的推广计划。