Simulation-Guided Atomic Layer Deposition Enables Deterministic Interfacial Mechanics for Predictive Nanoimprint...

Area of Science:

• Materials Science and Engineering
• Nanotechnology and Nanomanufacturing
• Surface Science and Interface Engineering

Background:

• Nanoimprint lithography (NIL) is crucial for advanced nanomanufacturing but hindered by mold-resist interface issues like fracture and deformation.
• Current limitations stem from inadequate control over adhesion, friction, and stress during the imprinting process.
• Simulation insights highlight tunable interfacial layers as a key solution for enhancing NIL performance and scalability.

Purpose of the Study:

• To rationally design and investigate molecular/atomic layer deposition (MLD/ALD) grown interfacial layers for NIL molds.
• To actively regulate coupled interfacial interactions including adhesion, friction, and stress evolution.
• To establish a predictive framework for interfacial control in NIL for improved mold durability and pattern fidelity.

Main Methods:

• Systematic investigation of MLD/ALD-grown graphene, Al2O3, and polyurea as model interfacial layers.
• Integration of molecular dynamics simulations, finite element modeling, atomic force microscopy (AFM), and experimental imprinting.
• Quantitative analysis linking coating chemistry, interfacial energetics, stress evolution, and pattern transfer fidelity.

Main Results:

• Graphene coatings demonstrated superior performance, reducing imprint-induced mechanical stress to ~20% of bare silicon.
• Graphene maintained ultralow surface energy (≤0.13 J m-2) and friction coefficient (≤0.1), minimizing mold deformation.
• Identified coating-dependent thresholds in adhesion, friction, and elastic modulus for practical NIL mold design.

Conclusions:

• MLD/ALD coatings provide a unified and predictive framework for active interfacial control in NIL.
• Graphene emerges as a highly effective interfacial layer for enhancing NIL mold performance and durability.
• This research offers actionable guidelines for coating selection, paving the way for efficient demolding and high-precision nanoscale pattern transfer.