Search for potential precursors for Si-atomic layer deposition - A quantum chemical study

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.