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