Computational Materials Science

NREL's computational materials science research spans photovoltaics, semiconductors, nanomaterials, and metal-ion batteries.


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