Understanding Structural Transformations of Nanocrystals under Thermal Stimuli
Maria Ibáñez a, Seungho Lee a, Sharona Horta a
a IST Austria, Am Campus 1, 3400 Klosterneuburg, Austria
Proceedings of MATSUS Fall 2025 Conference (MATSUSFall25)
B.8 Emergent Properties in Nanomaterials: Synthesis, Phenomena, and Applications - #EmergentNano
València, Spain, 2025 October 20th - 24th
Organizers: Dmitry Baranov and James Utterback
Invited Speaker, Maria Ibáñez, presentation 232
Publication date: 17th July 2025

Heterostructured nanocrystals (NCs), such as core-shell architectures, are often designed and synthesized under kinetically controlled conditions. However, in any realistic application, be it in optoelectronics, catalysis, or energy conversion, these NCs will inevitably be exposed to thermal or other energetic inputs. Understanding how they structurally evolve in response to such stimuli is, therefore, not only scientifically relevant but essential for predicting and engineering functional performance.

In this talk, we explore the temperature-driven transformations of NCs, both in solution and in the solid state, with a particular focus on heterostructured systems. Using a model metal-semiconductor core-shell system, we dissect how initial configurations, often kinetically trapped, undergo reorganization toward more stable, thermodynamically favored states. We discuss the mechanistic pathways that govern these transformations, highlight the key parameters influencing interfacial diffusion (such as bonding strength, lattice mismatch, and defect densities), and demonstrate how these can be tuned to direct the final NC architecture.

By bridging synthesis, in situ observation, and theory, we aim to provide a framework for understanding and controlling structural evolution in NC heterostructures under operational conditions.

ISTA and the Werner Siemens Foundation financially supported this work.

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