SBIR Phase II: An Advanced Computational Simulation Tool for Metalorganic Vapor Phase Epitaxy of Compound III-V Layers in Industrial Reactors

这个小型企业创新研究二期项目将生产一个商业模拟工具，用于设计和优化金属有机气相外延（MOVPE）系统，用于制造III-V型材料。第一阶段的研究展示了使用先进模型来优化MOVPE设备和工艺的概念验证。具体而言，利用模型量化了辐射传热、气体流场、气相/表面化学和电磁感应加热对沉积速率/均匀性的影响。在初步验证之后，对模型进行了二维和三维商业反应堆几何形状的测试。建议的第二期项目将集中于第一期研究中确定的必要的模型改进和发展。具体而言，在三元和四元III-V材料的化学建模、建立应变与生长速率之间的关系以及建立能够准确模拟沉积动力学和质量传递机制的机制方面寻求改进。将实施光学、热力学/输运性质和反应机制的综合数据库，以确保所提出的模拟工具的商业成功。模型开发之后，将与领先的MOVPE设备制造商爱思强公司合作，对商业MOCVD反应器进行广泛的验证研究。还将对公开文献以及目前与CFDRC合作的研究小组提供的反应堆几何形状和案例进行验证。第三阶段的工作将侧重于商业化方面，如软件前端的改进、数据处理的改进和用于商业用途的虚拟反应堆原型的开发。所提出的模拟工具的可用性将有助于MOVPE反应器/工艺的设计、优化和放大（到大晶圆尺寸）。这将降低设备和制造成本，提高生长材料的均匀性/质量。因此，模拟工具将成为消除III-V MOVPE技术商业化的主要障碍的一项使能技术。这也将对光电器件和电信行业的增长产生积极影响。

This Small Business Innovation Research Phase II project will produce a commercial simulation tool to design and optimize Metalorganic Vapor Phase Epitaxy (MOVPE) systems for the fabrication of III-V materials. The Phase I study has demonstrated the proof-of-concept of using advanced models to optimize MOVPE equipment and processes. Specifically the effects of radiative heat transfer, gas flow field, gas phase/surface chemistry and electromagnetic induction heating on the deposition rate/uniformity were quantified using the models. Following preliminary validation, the models were tested for both two and three-dimensional commercial reactor geometries. The proposed Phase II project will focus on the necessary model refinements and development identified during the Phase I study. Specifically, improvements are sought in the areas of modeling chemistry of ternary and quaternary III-V materials, establishing the relationship between strain and growth rate, and development of mechanisms, which can model deposition accurately both in the kinetic as well as the mass-transport regime. Comprehensive databases for optical, thermodynamic/transport properties, and reaction mechanisms will be implemented to ensure the commercial success of the proposed simulation tool. Model developments will be followed by extensive validation studies on commercial MOCVD reactors, to be conducted in collaboration with Aixtron AG, one of the leading MOVPE equipment manufacturers. Validations will also be performed on reactor geometries and cases available from the open literature as well as research groups currently working in collaboration with CFDRC. Phase III work will focus on commercialization aspects such as improvements in software frontends, improved data handling and development of virtual reactor prototypes for commercial use. The availability of the proposed simulation tool will facilitate the design, optimization and scale-up (to large wafer sizes) of reactors/processes for MOVPE. This will result in lower equipment and fabrication costs and improved uniformity/quality of the grown materials. Thus, the simulation tool will be an enabling technology in eliminating a major road block in the commercialization of III-V MOVPE technology. This will also have a positive impact on the growth of the optoelectronic device and telecommunication industries.