Theoretical Design Strategies for Area-Selective Atomic Layer Deposition

Area-selective atomic layer deposition (AS-ALD) is a bottom-up fabrication technique that may revolutionize the semiconductor manufacturing process. Because the efficiency and applicability of AS-ALD strongly depend on the properties of the molecular precursors for deposition, the structural design and optimization of the precursors are strongly needed. With the aid of various modern computational chemistry tools, tailor-made molecular design of the ALD precursors for high deposition selectivity may become possible. In this Perspective, the requirements and challenges for the molecular properties of the AS-ALD precursors, as well as the theoretical design strategies for them, are discussed. Current approaches for the theoretical analysis and design of the AS-ALD processes and materials are reviewed. A possible simulation strategy for the various aspects of ALD and AS-ALD precursors is suggested.