二氧化硅薄膜的原子层沉积反应机理及前驱体设计

Developing precursors for fabricating silicon dioxide thin film at low temperature via atomic layer deposition (ALD) technology is one of the most critical issues to progressing the miniaturization and ultra-large scale integration of semiconductor industry. Therefore, a fundamental understanding on the ALD mechanism of silicon dioxide thin film is of essential importance to identify the precursor's reactivity, which supports the development of promising precursors. In this project, a series first principles density functional theory simulation will be carried out to understand the reaction mechanism of ALD processes, including precursor adsorption, decomposition and ligands removal. The ALD reaction behavior of precursors with various structures and properties will be addressed by comparing the different reaction pathways. Furthermore, the relationship between the structure of the precursor and the mechanism of the surface reaction will be then identified. Accordingly, a series ALD precursor will be developed for depositing silicon dioxide film at low temperature. The results of this project will be not only valuable for developing ALD precursors of silicon dioxide, but also very useful for understanding and exploring other ALD processes.

研发二氧化硅低温原子层沉积前驱体，是半导体工业向小型化、高集成度发展的关键技术之一。要准确的判断前驱体的反应活性，进而设计出满足工业要求的前驱体，就必须深入地理解二氧化硅薄膜的原子层沉积反应机理。本项目将利用第一性原理密度泛函理论计算，系统地研究前驱体在衬底表面的吸附、分解以及配体脱除等一系列原子层沉积反应历程，比较具有不同结构特征的前驱体的表面反应行为，揭示前驱体的原子层沉积反应的一般规律，探明前驱体的结构对其原子层沉积反应行为的影响机制，并据此设计出若干适用于低温沉积二氧化硅薄膜的前驱体。项目的预期研究成果不仅能够指导二氧化硅原子层沉积前驱体的设计，而且对研究理解各类原子层沉积反应行为也具有普遍的参考价值和指导作用。

研发二氧化硅低温原子层沉积前驱体，是半导体工业向小型化、高集成度发展的关键技术之一。要准确的判断前驱体的反应活性，进而设计出满足工业要求的前驱体，就必须深入地理解二氧化硅薄膜的原子层沉积反应机理。本项目利用第一性原理密度泛函理论计算，研究了前驱体在衬底表面的吸附、分解以及配体脱除等一系列原子层沉积反应历程，系统比较了具有不同结构特征的前驱体的表面反应行为，揭示了前驱体的原子层沉积反应的一般规律，探明了前驱体的结构对其原子层沉积反应行为的影响机制，并据此设计了若干适用于低温沉积二氧化硅薄膜的前驱体。项目的研究成果不仅能够指导二氧化硅原子层沉积前驱体的设计，而且对研究理解各类原子层沉积反应行为也具有普遍的参考价值和指导作用。