The Computational Materials Science (CMS) 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 and defect formation on semiconductor surfaces.
  • Electronic and transport properties of transparent conductive oxides.
  • Effect of hydrogen on the stability of a-Si solar cells.
  • Nitrides alloys and related materials for high-efficiency solar cells.
• Understanding defect physics and overcoming doping bottlenecks in semiconductors and insulators:
  • Understand 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 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 nano materials:
  • Carbon nanowires and organometallic molecules for hydrogen storage.
  • Nano particle/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 for Postdoc Researcher or Research Associate positions each year. Interested candidates should send their application materials (a Curriculum Vita and two references) to Dr. Su-Huai Wei. The best time to apply is before the APS March Meeting. The starting time is usually around August to October.