Thermoelectric properties and lattice dynamics of tetragonal topological semimetal Ba3Si4

Literature Information

Publication Date 2022-12-06
DOI 10.1039/D2CP04631H
Impact Factor 3.676
Authors

Romain Viennois, Michael Marek Koza, Mickael Beaudhuin


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Abstract

We report the lattice dynamics and thermoelectric properties of topological semimetal Ba3Si4. The lattice dynamics has been studied by Raman and inelastic neutron scattering experiments. Good agreement has been found with first-principles calculations. The presence of low-energy optical modes at about 7 meV mainly due to the heavy mass of the Ba atoms suggests a propensity to low thermal conductivity, which is favorable for thermoelectric applications. Our density functional theory calculations indicate that the semimetallic nature of Ba3Si4 is the origin for the rather large thermopower. Ba3Si4 shows high potential for a thermoelectric material with a Seebeck coefficient as large as −120 μV K−1 for 0.2 electrons/formula units through the substitution of Ba by appropriate cations, such as Y.

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Contents list

Front/Back Matter

DOI: 10.1039/D0CP90043E

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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