Theoretical Materials Science

Learn about our research staff including staff profiles, publications, and contact information.

Using modern computational techniques, the Theoretical Materials Science Group, within NREL's Chemical and Materials Science Center, applies quantum mechanics to complex materials, yielding quantitative predictions to guide and interact with experimental explorations. Current research focuses on the following efforts:

  • Design new photovoltaic materials that can improve solar cell efficiency and reduce its cost. Explain the underlying physics of new experimental observations.
  • Understand and design novel materials for hydrogen, battery, and heat energy storage.
  • Develop and test microscopic models to understand the physics of doping in semiconductors and insulators. Provide new strategies to overcome the doping bottlenecks. Alter physical properties of a materials through defect control.
  • Predict optical and electrical properties of nanostructures (dots, wires, wells) suitable for energy-related applications. Develop and extend the current theoretical approaches for nanostructures to more first-principles approaches and larger systems.
  • Develop and apply new techniques to predict material properties of novel semiconductor alloys and design materials with prescribed physical properties.

The group consists of two research teams:

For staff profiles, publications, and contact information, see the Chemical and Materials Science staff page.