Abstract Thin film of silicon is an interesting material for many technological applications in electronic industry and in energy harvesting technologies, but requires a method for controlled growth of thin films. The purpose of this study is to screen a wide variety of Si content precursors for Si atomic layer deposition (ALD) reactions using state-of-the-art density-functional calculations. Among the studied 85 Si content precursors we found that C7H12OSi–Methoxy-trivinyl-silane and C7H9NSi–Benzyliminosilane show positive indications for ALD reactivity for Si deposition. We believe that this finding will be helpful to develop low-cost, high-energy efficiency thin-film solar cells for future scale up implementation in photovoltaics.

中文翻译：

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寻找硅原子层沉积的潜在前体——量子化学研究

摘要 硅薄膜是电子工业和能量收集技术中许多技术应用的有趣材料，但需要一种控制薄膜生长的方法。本研究的目的是使用最先进的密度泛函计算筛选用于硅原子层沉积 (ALD) 反应的各种硅含量前体。在研究的 85 种 Si 含量前体中，我们发现 C7H12OSi-甲氧基-三乙烯基硅烷和 C7H9NSi-苄基亚氨基硅烷对硅沉积的 ALD 反应性显示出积极的迹象。我们相信，这一发现将有助于开发低成本、高能效的薄膜太阳能电池，以用于未来在光伏领域的大规模应用。