A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials
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DOI：
10.1038/s41524-022-00936-y
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发表时间：
2022-11
影响因子：
9.7
通讯作者：
K. Momeni;Yanzhou Ji;Nadire Nayir;Nuruzzaman Sakib;Haoyue Zhu;Shiddartha Paul;T. Choudhury;Sara Ne
中科院分区：
文献类型：
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作者：
K. Momeni;Yanzhou Ji;Nadire Nayir;Nuruzzaman Sakib;Haoyue Zhu;Shiddartha Paul;T. Choudhury;Sara Ne
由于缺乏对跨越几个长度尺度的生长机制的理解以及合成对生长条件的微妙变化的敏感性，使用化学气相沉积（CVD）工艺精确控制其性质的二维（2D）材料的可再现晶片规模生长是具有挑战性的。耦合计算流体动力学（CFD），相场（PF），和反应分子动力学（MD）的多尺度计算框架开发-称为CPM模型-和实验验证。金属有机化学气相沉积（MOCVD）生长的WSe 2模型材料的理论预测和彻底的实验测量之间的相关性揭示了这种计算方法的全部功能。通过MOCVD合成大面积均匀的2D材料，由计算分析指导。开发的计算框架为指导晶圆级2D材料的合成提供了基础，并精确控制覆盖范围，形态和属性，这是制造电子，光电和量子计算设备的关键能力。
Reproducible wafer-scale growth of two-dimensional (2D) materials using the Chemical Vapor Deposition (CVD) process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning over several length scales and sensitivity of the synthesis to subtle changes in growth conditions. A multiscale computational framework coupling Computational Fluid Dynamics (CFD), Phase-Field (PF), and reactive Molecular Dynamics (MD) was developed – called the CPM model – and experimentally verified. Correlation between theoretical predictions and thorough experimental measurements for a Metal-Organic CVD (MOCVD)-grown WSe2model material revealed the full power of this computational approach. Large-area uniform 2D materials are synthesized via MOCVD, guided by computational analyses. The developed computational framework provides the foundation for guiding the synthesis of wafer-scale 2D materials with precise control over the coverage, morphology, and properties, a critical capability for fabricating electronic, optoelectronic, and quantum computing devices.