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

TL;DR

This study uses advanced quantum chemical calculations to identify promising silicon precursors for atomic layer deposition, aiming to improve controlled thin film growth for electronic and energy applications.

Contribution

It screens 85 silicon precursors using density-functional theory, identifying two promising candidates for silicon ALD processes.

Findings

C7H12OSi shows potential for Si ALD reactivity.

C7H9NSi indicates promising ALD behavior.

Results may aid development of efficient thin-film solar cells.

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 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.