Semiconductor–metal transition induced by nanoscale stabilization

Literature Information

Publication Date 2015-01-22
DOI 10.1039/C4CP05619A
Impact Factor 3.676
Authors

Nicolas G. Hörmann, Axel Gross, Payam Kaghazchi


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Abstract

The structure of tin (Sn) nanoparticles as function of size and temperature has been studied using density functional theory and thermodynamic considerations. It is known that bulk Sn undergoes a transition from the semiconducting α-phase to the metallic β-phase at temperatures higher than 13.2 °C under atmospheric pressure. Here we show that, independent of temperature, Sn nanoparticles smaller than 8 nm diameter always crystallize in the β-phase structure in thermodynamic equilibrium, and up to a size of 40 nm of the Sn nanoparticles this metallic phase is stable at all reasonable ambient temperatures (≳−40 °C). The transition to the metallic phase is caused by nanoscale stabilization due to the lower surface energies of the β phase. This study suggests that the atomic structure and conductivity of nanostructured Sn anodes can change dramatically with size and temperature. This finding has implication for understanding the performance of future Li-based batteries since Sn nanostructures are considered as one of the most promising anode materials, but the mechanism of nanoscale stabilization might be used as a design strategy for other materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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