Computational Materials Science

Illustration of molecular structure. Overall shape is a somewhat canted diamond, with a grid of small green balls connected in either a triangular or hexagonal pattern, and a series of larger purple balls in four rows in the middle of alternating rows of the green hexagonal patterns.                 

Predicted layered structure of magnesium boride compound, which is potentially useful for energy storage.

Image showing a concentric network of white lines on a dark background. In the center of the network is a yellow/orange pentagonal shape that is divided into smaller pentagonal shapes.

Solid Buckyball: An intriguing prediction to be confirmed for tetravalent semiconductors.

The main research activities of the Computational Materials Science (CMS) team within NREL's Theoretical Materials Science Group include the following:

  • Electronic, optical, and transport properties of photovoltaic materials
    • Material properties and defect physics of II-VI and chalcopyrite compounds
    • Reconstruction of, and defect formation on, semiconductor surfaces
    • Electronic and transport properties of transparent conducting oxides
    • Effect of hydrogen on the stability of amorphous silicon solar cells
    • Nitride alloys and related materials for high-efficiency solar cells
  • Defect physics and overcoming doping bottlenecks in semiconductors and insulators
    • Understanding the doping limit rules
    • Overcoming doping limits in wide-gap oxides and nitrides
    • Transition-metal doping in semiconductors and spintronics
    • Defect properties in nanocrystals
  • Electronic structure and stability of ordered and disordered semiconductor alloys
    • Mechanism of spontaneous long-range order in semiconductor alloys
    • Ordering-induced changes in material properties
    • Ordering behavior in organic and hybrid semiconductors
  • Physics of nanomaterials
    • Carbon nanowires and organometallic molecules for hydrogen storage
    • Functionalized graphene for energy applications
    • Nanoparticle/semiconductor interfaces for catalysis
    • Physics and chemistry of water splitting and fuel cells
    • Nanoparticles for thermal storage
  • New materials for high-capacity, rechargeable metal-ion batteries
    • Transition-metal oxide cathode materials for Li ion batteries
    • Lightweight, layered cathode materials for Li ion and Mg ion batteries
    • Solid-state electrolyte materials
  • New theoretical methodologies for studying complex materials.

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