Novel functionals and quasiparticle energy calculations applied to defects in High-K Oxides

• Applicant: Professor Dr. Patrick Rinke
• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2007 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 52916606

Alternative gate materials are currently a very hot topic for the microprocessor industry and high-k (high dielectric constant) oxides are the most promising candidates. To achieve optimal device performance it is crucial to minimize and control defects in these materials, but so far their properties have not been well understood. We propose to combine quasiparticle energy with density-functional theory calculations and novel functionals to eliminate certain deficiencies of previous approaches in order to develop a consistent picture of point defects in high-k oxides. The approach is particularly well suited to negatively charged defects and may help to resolve open questions related to high leakage currents in novel gate materials believed to be caused by defects of this type. The approach is completely general and can be apply to defects in a wide range of materials.

• DFG Programme: Research Fellowships
• International Connection: USA
• Host: Professor Chris van de Walle, Ph.D.