Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations

Hou, Bokang; Gatto, Salvatore; Rudge, Samuel L.; Runeson, Johan E.; Thoss, Michael; Rabani, Eran

doi:10.1021/acsnano.5c07897

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations

Journal Article · Tue Jul 29 00:00:00 EDT 2025 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.5c07897· OSTI ID:2587924

^[1]; Gatto, Salvatore ^[2]; ^[2]; ^[2]; ^[2]; ^[3]

University of California, Berkeley, CA (United States)
Univ. of Freiburg (Germany)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Tel Aviv Univ., Tel Aviv (Israel)

Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. Here, we develop a model Hamiltonian based on atomistic electronic calculations to investigate exciton dynamics in CdSe/CdS core/shell QDs containing a single hole trap introduced by an unpassivated sulfur atom. By systematically varying the defect depth and reorganization energy, we uncover how defect-induced excitonic states mediate energy relaxation pathways. Our simulations reveal that a single localized defect can induce a rich spectrum of excitonic states, leading to multiple dynamical regimes, from slow, energetically off-resonant trapping to fast, cascaded relaxation through in-gap defect states. Crucially, we quantify how defect-induced polaron shifts and exciton–phonon couplings govern the balance between efficient radiative emission and rapid nonradiative decay. In conclusion, these insights clarify the microscopic origin of defect-assisted loss channels and suggest pathways for tailoring QD optoelectronic properties via surface and defect engineering.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Energy Research Scientific Computing Center (NERSC); Marie Skłodowska-Curie Grant Agreement; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2587924

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 31 Vol. 19; ISSN 1936-086X; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations

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