Quantum Dots & Interfaces
Many-body perturbation theory for colloidal nanocrystals and molecule/metal contacts.
Overview
This project examined how ligands, solvents, and solid supports reshape the optical and electronic structure of quantum dots. By combining GW/BSE calculations with dielectric embedding and explicit interface models, I mapped the structure–property relationships that control emission energies, hot carrier relaxation and catalytic activity.
Highlights
- Quantified ligand-induced shifts in excitonic gaps for CdSe nanocrystals and hybrid interfaces.
- Developed workflows for converged Coulomb truncation and surface screening corrections within WEST.
- Collaborated with spectroscopy groups to interpret transient absorption and single-dot photoluminescence.
Representative Publications
Continuing Directions
Future work focuses on mixed-dimensional heterostructures, integrating machine-learned polarizabilities, and closing the loop with time-resolved experiments.