标题： 寻找硅原子层沉积的潜在前体——量子化学研究 显示英文标题

标题： Search for potential precursors for Si-atomic layer deposition- a quantum chemical study

摘要： 硅薄膜在电子工业和能量收集技术中有许多技术应用，是一种有趣的材料，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，筛选各种硅含量前驱体，以用于硅ALD反应。 在研究的85种硅含量前驱体中，我们发现C7H12OSi（甲氧基三乙烯基硅烷）和C7H9NSi（苯乙基亚胺硅烷）显示出用于硅沉积的ALD反应性的积极迹象。 我们认为这一发现将有助于开发低成本、高能量效率的薄膜太阳能电池，以便在未来光伏技术中进行大规模应用。 显示英文摘要

摘要： 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 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.