Principal Investigators: Giulia Galli, Marco Govoni, Francois Gygi, Jonathan Whitmer and Dmitri Talapin (experimentalist)

Heat and charge transport at solid/solid interfaces in materials for solar and thermal energy conversion processes: validation focuses on structure, heat transport, and electronic properties of interfaces between nanoparticles and matrices; and interfaces in polycrystalline materials used in solar and thermal energy conversion; and in electronic devices.

Target systems and properties

  • Semiconductor nanocrystals (II-VI and III-V) with inorganic ligands
  • Grain boundaries in 3D hybrid perovskites
  • Pair-distribution functions and transmission electron microscopy
  • Ultrafast spectroscopy (time-resolved photoluminescence and transient absorption measurements)

Codes and models to be validated

  • Time-resolved photoluminescence intensity (WEST)
  • Calculations of phonon-mediated spin decoherence (WEST)
  • Interfacial thermal transport coefficients (Qbox)
  • Transient absorption (SSAGES)
  • Qbox-SSAGES coupling