Computational Materials Science

NLR'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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