Van de Walle
Computational Materials Group | (805) 893-7144

Materials Department, University of California, Santa Barbara, CA 93106-5050






The Van de Walle group performs Computational Materials Research at the University of California, Santa Barbara. The group has strong links with the Materials Research Laboratory, the Solid State Lighting and Energy Center, the Center for Energy Efficient Materials, and the California NanoSystems Institute.

Computational research plays a key role in developing a fundamental understanding of the physics and chemistry of materials, in improving the properties of existing materials, and in the discovery of new materials. Most of our research is based on quantum-mechanical first-principles calculations, but we also use semi-empirical techniques to model certain aspects of materials or devices.

We are active in the following research areas (for details click on the key words or the pictures, or follow the 'Research' tab):

Oxides Oxides graphic

Semiconducting binary oxides are used for transparent electronics, sensors, and many other applications.  We are exploring bulk, surface, and interface properties of ZnO, SnO2, TiO2, MgO, In2O3, Al2O3, and Ga2O3.

Nitrides Nitrides graphic
Nitride semiconductors are revolutionizing solid-state lighting and high-frequency electronics.  We are studying the interplay between structural and electronic properties of surfaces, addressing problems related to doping and defects, and investigating loss mechanisms in light emitters.
Novel channel materials and dielectrics Ge_DB.jpg

The semiconductor industry is looking beyond silicon.  Semiconductors such as Ge, InGaAs and GaN are now being used as channel materials.  New gate dielectrics are being developed.   We are studying defects in Ge, and interfacial and defect issues for Ga2O3, Al2O3, HfO2 and ZrO2

Defects for quantum computing

A systematic approach has been developed to to identify deep center defects with similar properties to the nitrogen-vacancy (NV) center in diamond, a promising candidate for use as a qubit. The properties of defects in other materials, and their impact on quantities important to quantum computing, are studied.

Hydrogen Image of hydrogen in CdTe

Hydrogen has the potential to serve as an energy carrier at the core of a carbon-free energy system, but producing hydrogen, as well as storing it, is a great challenge. We are studying photochemical hydrogen generation and kinetics of novel hydrogen storage materials.

Metallic nanoparticles

Metallic nanoparticles graphic

Rare-earth pnictides (RE-V) are usually semimetals or narrow-gap semiconductors in the rock-salt structure. They can be grown with high-quality epitaxial matching to semiconductors such as GaAs. We are studying bulk and interfacial properties of ErAs, which is closely lattice matched to GaAs.