First-Principles Study of a Full Cycle of Atomic Layer Deposition of SiO2 Thin Films with Di(sec-butylamino)silane and Ozone

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• 作者：Liang Huang ; Bo Han ; Bing Han ; Agnes Derecskei-Kovacs ; Manchao Xiao ; Xinjian Lei ; Mark L. O鈥橬eill ; Ronald M. Pearlstein ; Haripin Chandra ; Hansong Cheng
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：September 26, 2013
• 年：2013
• 卷：117
• 期：38
• 页码：19454-19463
• 全文大小：522K
• 年卷期：v.117,no.38(September 26, 2013)
• ISSN：1932-7455

文摘

The energy landscape of a full atomic layer deposition cycle to grow a layer of SiO₂ on the hydroxylated SiO₂(001) surface was systematically explored using density functional theory. A monoaminosilane-based compound, di(sec-butylamino)silane (DSBAS), was utilized as the silicon precursor with ozone acting as an oxidizing agent. The ALD cycle includes dissociative chemisorption of DSBAS, oxidation, and condensation for surface regeneration. Our results indicate that the dissociative chemisorption of DSBAS is kinetically facile. Upon oxidation by ozone, the layer grows with a SiO₂ crystalline morphology. The entire ALD cycle was found to be thermodynamically and kinetically favorable. This is important for growing dense and conformal SiO₂ thin films free of impurities and thus well-suited for low-temperature deposition of SiO₂ thin films.