Van de Walle
Computational Materials Group
vandewalle@mrl.ucsb.edu | (805) 893-7144

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

 

 

 

 

 

Recent news: Prof. Chris Van de Walle elected to the National Academy for Engineering (NAE). More...

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

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

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.

Loss mechanisms in light emitters

The performance of solid-state light emitters often suffer from loss mechanisms such as Auger recombination and Shockley-Read-Hall recombination. We are investigating these loss mechanism from first principles in order to understand the microscopic foundations of these loss mechanisms and provide design suggestion to mitigate their effects.

Complex oxide interfaces

Interfaces between certain complex oxides (transition-metal perovskites) have been shown to spontaneously form a two-dimensional electron gas (2DEG) with with extremely high carrier densities. We have been working on understanding these interfaces: Where do the carriers come from, into which material do they go, how can surface terminations play a role, and why are some interfaces insulating even though they have the carrier density corresponding to a 2DEG?