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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, 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): |
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| Oxides |  |
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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. |
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| Nitrides |  |
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| Nitride semiconductors are revolutionizing solid-state lighting and high-frequency electronics. We are studying the interplay between structural and electronic properties of surfaces, and addressing problems related to doping and defects, and investigating loss mechanisms in light emitters. | ||
| Nonclassical CMOS |  |
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The semiconductor industry is looking beyond silicon. Semiconductors such as Ge and InGaAs have been identified as candidate channel materials. New gate dielectrics are being developed. We are studying defects in Ge, and interfacial and defect issues for Ga2O3 and Al2O3. |
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| Hydrogen |  |
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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 challenges. We are studying photochemical hydrogen generation and kinetics of novel hydrogen storage materials. |
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| Metallic nanoparticles |
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| 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. | ||
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