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Chemical Dynamics Initiative

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CDI: Functional Materials

The research focus for the Functional Materials Use Case centers on methods and techniques that allow us to predict and understand chemical dynamics at the surfaces and interfaces of atomically precise materials. Given the very profound effect purity and atomic structure can have on electronic materials at these length scales, this Use Case is attempting to tackle the challenge of correlating observations made at the nanoscale to device performance.

To this end, in situ and in operando studies are conducted on next-generation devices, such as memristors, using a combination of environmental-TEM and a specialized memristor testbed. Leveraging PNNL’s molecular beam epitaxy capability, well-characterized metal oxide thin films are grown and then microfabricated for direct study of their chemical and structural properties while under electrical bias.

The successful commercialization of any application demands a robust and predictive understanding of its underlying mechanisms. For memristors, understanding their electrical switching has been limited by the chemical, stochastic, and localized nature of these effects.

The Functional Materials Use Case is also exploring the application of materials informatics as a means of accelerating materials discovery for topological insulators. Breaking from the general strategy of "Make, Measure & Model,” and instead focuses on a method of “Materials by Design.”

Beginning with DFT modeling, and then interpolating between calculated structures using machine learning techniques, predictions for materials of interest are being fast-tracked for synthesis by Chemical Vapor Transport (CVT).

Accelerating materials discovery with innovations in data science is a crucial component of this effort. The project teams are also optimizing workflow, as well as the utilization of key assets for detailed study, including dilution refrigerators for Quantum Hall Measurement. To meet the challenges set out under this use case, CDI established separate, yet highly interdependent, projects.

Use Case Projects

  • Dynamics of Quantum-Influenced Material Properties
  • Response of Functional Materials to Changing Thermo-Chemical Environments
  • Synthesis and Isolation of Functional Materials
  • Testbed Development for Measuring Electrical Properties of Functional Materials
  • Modeling of Low Temperature Heat Transfer

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