Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Publication date: 16th December 2024
The nucleation of lead selenide (PbSe) nanocrystals is a key step in their synthesis,
determining their size, morphology, and optoelectronic properties. In this work, the
nucleation process is studied using classical force-field molecular dynamics (MD)
simulations, supplemented by PLUMED-based1–3 post-analysis and enhanced sampling
techniques like metadynamics, to provide a detailed atomistic understanding of the early
stages of PbSe crystallization. Since nucleation occurs over timescales ranging from a few
seconds to a few minutes, it is challenging to model the entire process in a single simulation.
To overcome this limitation, we adopt an approach in which PbSe monomers are generated in
situ without altering the overall number of particles in the simulation box. This method
allows a newly generated PbSe monomer to interact with the existing (PbSe)n−1 cluster
(where n is the number of PbSe monomers in the box). This approach facilitates the study of
the growth mechanism and enables a broader exploration of the energy landscape by steering
the system away from kinetic traps, ultimately allowing for the construction of a free energy
surface at each step of the process. While experimental data4,5 provide valuable insights, they
lack the precision to study this process in detail. Our work reveals critical aspects of
nucleation, including the energetics, dynamics, and structural evolution of PbSe clusters. By
parameterizing interatomic potentials to replicate key structural and thermodynamic
properties of PbSe, we shed light on the influence of precursor concentration on cluster
growth. The insights from this study not only validate the applicability of classical models to
PbSe systems but also deepen our understanding of the nucleation process, advancing
quantum dot synthesis and enabling the rational design of nanomaterials with tunable
properties.
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