Simulations of nonradiative processes in semiconductor nanocrystals

Dipti Jasrasaria*, Daniel Weinberg, John P. Philbin, Eran Rabani

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. We focus on the description of both electron-hole and exciton-phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II-VI and III-V semiconductor NCs.

Original languageEnglish
Article number020901
JournalJournal of Chemical Physics
Issue number2
StatePublished - 14 Jul 2022


FundersFunder number
U.S. Department of EnergyDESC0019140
Office of ScienceDE-SC0019323
Basic Energy Sciences
Center for the Environment, Harvard University
Division of Materials Sciences and EngineeringDE-AC02-05CH11231


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