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Introducing molecular nanolayers (MNLs) is attractive for enhancing the stability of, and inducing unusual properties at, inorganic thin film interfaces. Although organic molecules anchored to inorganic surfaces have been studied extensively, property enhancement mechanisms underpinned by molecular assemblies at inorganic thin film interfaces are yet to be revealed and understood. Here, ab initio molecular dynamics simulations of tensile strain of Au/MNL/Au thin film nanosandwich models provide insights into molecularly induced strain hardening and toughening. Au/MNL/Au nanosandwiches support up to ≈30% higher stresses and exhibit up to ≈140% higher toughness than pure Au slab models. Both hardening and toughening are governed by molecular length and terminal chemistry in the MNL. Strong Au/MNL interface bonding and greater molecular length promote defect creation in Au, which results in strain hardening. Accommodation of increasing post-hardening strains in the MNL mitigates the stress increase in the Au slabs, delays interface fracture, and contributes to toughening. Remarkably, toughening correlates with equilibrium interface strain, which could be used as a proxy for efficiently identifying promising inorganic/MNL combinations that provide toughening. Our findings are important for the discovery and design of inorganic–organic interfaces, nanomaterials, and composites.
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Engineering inorganic interfaces using molecular nanolayers
Advances in interface science over the last 20 years have demonstrated the use of molecular nanolayers (MNLs) at inorganic interfaces to access emergent phenomena and enhance a variety of interfacial properties. Here, we capture important aspects of how a MNL can induce multifold enhancements and tune multiple interfacial properties, including chemical stability, fracture energy, thermal and electrical transport, and electronic structure. Key challenges that need to be addressed for the maturation of this emerging field are described and discussed. MNL-induced interfacial engineering has opened up attractive opportunities for designing organic–inorganic hybrid nanomaterials with high interface fractions, where properties are determined predominantly by MNL-induced interfacial effects for applications.
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- Award ID(s):
- 2135725
- PAR ID:
- 10594652
- Publisher / Repository:
- American Institute of Physics
- Date Published:
- Journal Name:
- Applied Physics Letters
- Volume:
- 122
- Issue:
- 26
- ISSN:
- 0003-6951
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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