(349d) Kinetic Monte Carlo Simulation of Anisotropy in CsPbBr3 Nanocrystals
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Separations Division
Modeling and Control of Crystallization II
Tuesday, November 12, 2019 - 1:36pm to 1:57pm
In this study, a single crystal with simultaneous growth on (001), (010) and (100) faces has been modeled by implementation of a kinetic Monte Carlo (KMC) algorithm. This KMC is based upon a solid-on-solid5 model for crystal growth which considers three types of event viz, adsorption, migration, and desorption with the fundamental particle being a single unit-cell of CsPbBr3. The growth on each face has been modeled using a 50 by 50 2-Dimensional lattice. On each of these three lattices, adsorption, migration and desorption events are being considered. For the adsorption event, it is assumed that each lattice site is energetically equal to the other and is available for the attachment, and thus the attachment rate is uniform over the lattice. Conversely, the rates of the migration of a particle and the dissolution of the particle in the solution are dependent on the number of the nearest neighbors of the particle. The local environment of each particle can have up to 6 neighbors, and this allows us to classify each lattice site into a separate class depending on the number of nearest neighbors that each lattice site has. This book-keeping technique helps us increase the computational efficiency. The rates for these events can be calculated based on the average binding energy of the lattice (Ï), average bonding energy per bond between the neighbors (Epb) and the attachment coefficient (Ko+). To explain the anisotropic crystal growth, an anisotropic factor (γ) has been introduced in the direction of (001) face. Extensive simulations were performed to determine these four parameters and γ by corroborating with the experimental results. The experimental results are being generated by our experimental collaborator to facilitate precise determination of parameter4. Extensive simulation studies are carried out to evaluate the influence of temperature and supersaturation on the shape and size CsPbBr3 NC at the end of a batch.
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