Computational Materials Science
NREL's computational materials science research spans photovoltaics, semiconductors, nanomaterials, and metal-ion batteries.
Capabilities
Electronic, Optical, and Transport Properties of Photovoltaic Materials
- Material properties and defect physics of silicon, cadmium telluride, III-V, copper indium gallium selenide, copper zinc tin sulfide, and hybrid perovskite compounds
- Reconstruction of, and defect formation on, semiconductor surfaces
- Electronic and transport properties of transparent conducting oxides
- Nitride alloys and related materials for high-efficiency solar cells
Defect Physics and Overcoming Doping Bottlenecks in Semiconductors and Insulators
- Understanding 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 and Disordered Semiconductor Alloys
- Mechanism of spontaneous long-range order in semiconductor alloys
- Ordering-induced changes in material properties
- Ordering behavior in organic and hybrid semiconductors
Physics of Nanomaterials
- Carbon nanowires and organometallic molecules for hydrogen storage
- Functionalized graphene, transition metal dichalcogenides, and other 2D materials for energy applications
- Nanoparticle/semiconductor interfaces for catalysis
- Physics and chemistry of water splitting and fuel cells
- Nanoparticles for thermal storage
New Materials for High-Capacity, Rechargeable Metal-Ion Batteries
- Transition-metal oxide cathode materials for lithium (Li)-ion batteries
- Lightweight, layered cathode materials for Li-ion and magnesium-ion batteries
- Solid-state electrolyte materials
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