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 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.