Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.225
Publication date: 22nd December 2022
Colloidal semiconductor Quantum Dots (QDs) of the III-V family (InP and InAs) are characterized by a large surface-to-volume ratio that renders them extremely sensible to surface processes. Passivating ligands, employed to stabilize QDs in organic solvents, play a pivotal role in influencing the structure and the optoelectronic properties of these materials. Despite major progresses attained in the last years to model the QD surfaces, there are still several key questions to be answered on the nature of the QD-ligand interactions and how trap states, which are deleterious to optical efficiency, develop on the surface.
A leap forward in solving the above issues is to analyze the surface using first principle simulations, such as Density Functional Theory (DFT). Until now some of the major drawbacks of this approach have been: (i) the size of the system that can be handled that in the best cases is restrained to a few hundredths atoms (i.e. a small sized QD surrounded by short ligands), and (ii) the description of static properties with the absence of dynamic effects.
Here, I will present a tool to automatically parametrize the force-field of nanoscale semiconductor crystallites, that we can then use to perform multiscale modeling of real sized InP and InAs QDs passivated with chlorine and primary ammine ligands with a simulation box containing up to a million of atoms including the solvent. Molecular dynamics simulations, carried out up to the nanosecond timescale, provide crucial insights on the surface dynamics, and the role of the ligands in influencing the properties of these materials.
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