DOI: https://doi.org/10.29363/nanoge.emlem.2024.029
Publication date: 13th July 2024
One of the most distinctive characteristics of semiconductor nanocrystals is their large surface-to-volume ratio. This makes their properties strongly dependent on their size, shape and surface termination (i.e., both stoichiometry and nature of passivating ligands).
The effect of these structural characteristics can be such as to significantly affect the symmetry and nature of the electronic states, modify the radiative lifetimes by orders of magnitude, and even determine the character (direct or indirect) of the optical transitions in these nanostructures.
However, owing to the chemistry involved in their synthesis, in experimental samples these effects are often masked by other factors, such as averages over a large number of dots (in ensemble measurements), shape/size/composition inhomogeneities, incomplete passivation and the presence of trap states, which make it difficult to unambiguously determine the origin of the different features observed, even in single dot experiments.
Theoretical modelling can however come to the rescue by enabling a complete decoupling of all of these effects and the isolation of specific factors.
In this talk I will give an overview of the theoretical work carried out in my group over the last few years on nanocrystals of different materials, shapes and surface termination, highlighting some unexpected properties of these versatile nanostructures and providing guidelines for their effective exploitation in devices.