Computational Materials Science
Solid Buckyball: An intriguing prediction to be confirmed for tetravalent semiconductors.
The Computational Materials Science Group performs state-of-the-art theoretical calculations to develop the scientific basis for selection and optimization of the materials used in modern optoelectronic device applications. Our work also serves to enhance and accelerate advances in the National Photovoltaics Program and other U.S. Department of Energy/Basic Energy Sciences programs.
Current research activities include:
- Electronic, optical, and transport properties of photovoltaic materials
- Materials 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
- Defects properties in nanocrystals.
- Electronic structure and stability of ordered semiconductors
- Mechanism of spontaneous long-range order in semiconductor alloys
- Ordering-induced changes in materials' optical, electrical, magnetic, and structural properties
- Ordering behavior in organic and hybrid semiconductors.
- Physics of nanomaterials
- Carbon nanowires and organometallic molecules for hydrogen storage
- Nanoparticle/semiconductor interfaces
- Physics and chemistry of water splitting and fuel cells.
- Developing new theoretical methodologies capable of studying complex materials.
The CMS group has one or two openings each year for Postdoc Researcher or Research Associate positions. Interested candidates should send their application materials (a curriculum vita and three references) to Su-Huai Wei.
For staff profiles, publications, and contact information see Computational Materials Science Research staff.