Density functional theory calculations are combined with time-resolved photoluminescence
experiments to identify the species responsible for the reversible trapping of holes following
photoexcitation of InP/ZnSe/ZnS core/shell/shell quantum dots (QDs) having excess indium
in the shell [P. Cavanaugh et al., J. Chem. Phys. 155, 244705 (2021)]. Several possible
assignments are considered, and a substitutional indium adjacent to a zinc vacancy, In 3+/V
Zn 2−, is found to be the most likely. This assignment is consistent with the observation that …