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
