Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.220
Publication date: 16th December 2024
Study of Nanoscale Atomic Diffusion in Metal-Semiconductor Core-Shell Nanoparticles
Sharona Horta1, Seungho Lee1, Rhys Bunting1, Mario Palacios1, Jani Kotakoski2 & Maria Ibáñez1*
1Institute of Science and Technology Austria
2University of Vienna
Abstract
Core-shell nanocrystals have garnered significant attention due to their potential for multifunctionality and synergistic effects across various fields including electronics, biomedical applications, pharmaceuticals, optics, and catalysis. To take full advantage of the functionality of these multi-component nanoparticles, it is imperative to possess a comprehensive understanding of their dynamic structural behavior and stability when exposed to external stimuli.
In this study, we focus on metal-semiconductor nanoparticles, in particular Cu1-x Aux@PbS, and investigate the differences in their dynamic structural evolution depending on the core composition using in-situ high-resolution transmission electron microscopy during heating. Our findings reveal that these nanoparticles transform from core-shell to Janus structure via the diffusion of core metal atoms towards the nanoparticle surface. The diffusion of the core atoms can occur either collectively or individually depending on the copper content within. To understand these differences, density functional theory (DFT) calculations were employed. The DFT calculations indicate that the diffusion mechanism is determined by the competition between the surface energy of the core and the interface energy between the core and shell. When the interface energy value is larger, the collective movement of the core atoms is favored, whereas when surface energy predominates, atomic diffusion becomes more favorable. Furthermore, strain mapping of this particle unveils significant changes in interface strain as temperature changes and core diffuses in a manner that ultimately minimizes overall strain. The insights obtained from these results contribute to the advancement of understanding diffusion at the nanoscale and the dynamic behavior of strain with temperature at the nanoscale.
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