Revealing Atomistic Ion Migration Pathways of Orientation-Dependent Long-Range Cu+ Ion Migration in β-Cu2Se

IF 9.6 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2025-03-03 DOI:10.1021/acs.nanolett.5c00109

Hanwen Hu, Chen Li, Xinyu Guo, Peijie Ma, Lei Yang, Kun Zheng

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Abstract

Understanding the long-range migration behavior of Cu⁺ ions is essential for stabilizing β-Cu₂Se-based thermoelectrics at intermediate temperatures. A pivotal remaining issue is that the correlation between long-range migration and short-range hopping of Cu⁺ ions has not yet been established. In this study, we conduct in situ Cs-TEM and first-principles calculations to investigate the long-range migration of Cu⁺ ions in β-Cu₂Se. The results show Cu⁺ ions preferentially migrate along the ⟨111⟩ directions with lower energy barriers and higher precipitation rates compared to the ⟨001⟩ directions. Such orientation-dependent long-range migration behavior is governed by the short-range hopping dynamics of Cu⁺ ions. Along ⟨111⟩, the octahedral sites bridge the hopping of Cu⁺ ions between tetrahedral sites, leading to a reduced energy barrier as low as 0.19 eV, which promotes the long-range migration of Cu⁺ ions along the ⟨111⟩ direction. These insights highlight the significance of understanding lattice dynamics in regulating ion migration behavior or stabilizing ionic materials.

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.