Semiconducting Nanoparticles

Principal Investigators: Giulia Galli, Francois Gygi, Monica Olvera de la Cruz, and Dmitri Talapin (experimentalist)

Atomistic Structure

  • Nanoparticle core
  • Ligand-core interfaces
  • Ordered and disordered condensed phases

Target properties

  • Ionization potentials
  • Electronic gaps
  • Absorption coefficients
  • Polarizabilities

Approximations and models to be validated

  • Interatomic interactions (including type of DFT and interatomic potentials)
  • Electronic structure model (e.g. DFT vs GW)
  • Continuum electrostatic model
  • Numerical approximations