Theoretical design and computational screening of precursors for atomic layer deposition

• Theoretical design and computational screening of ALD precursors are discussed.
• A more credible computational screening method for ALD precursors is proposed.
• The ALD reaction mechanism is considered with a view to predicting the surface reactivity of precursors.

An effective precursor is a prerequisite and key to the success of atomic layer deposition (ALD). Currently, the design of more effective precursors is an important aspect of the development of ALD technology. In this review, theoretical design and computational screening methods for ALD precursors are discussed. Theoretical calculations can predict many properties of precursors, such as the bond strength between the metal and the ligand, the thermolysis energy and barrier, the chelation energy, the hydrolysis energy, the formation energy, and so on. Most of these calculated data are related to the stability and reactivity of the precursor, which can be used in the design and computational screening of new ALD precursors. In addition, precursor design and screening require consideration of the ALD reaction mechanism in order to predict the true reactivity of the precursor with the surface, namely the surface reactivity of the precursor, which reflects the essence of ALD technology. Such theoretical efforts are expected to provide guidance for the design of more effective precursors and thereby lead to an improvement of ALD applications.

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