Theoretical Aspects of the Study on the Thermoelectric Properties of Pnictogen-Dichalcogenide Layered Compounds

Recent experimental studies revealed that BiCh2 (Ch = S, Se) layered compounds, which have been well known as superconductors, also exhibit high thermoelectric performance. We review theoretical investigations on the thermoelectric properties of PnCh2 (Pn = Bi, Sb, As) layered compounds. Their elect...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2019-04, Vol.88 (4), p.41010
Main Authors: Ochi, Masayuki, Usui, Hidetomo, Kuroki, Kazuhiko
Format: Article
Language:English
Subjects:
Anharmonicity
Anisotropy
Antimony
Chalcogenides
Electronic structure
First principles
Lattice instability
Phonons
Power factor
Thermal conductivity
Thermoelectricity
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Summary:Recent experimental studies revealed that BiCh2 (Ch = S, Se) layered compounds, which have been well known as superconductors, also exhibit high thermoelectric performance. We review theoretical investigations on the thermoelectric properties of PnCh2 (Pn = Bi, Sb, As) layered compounds. Their electronic structure shows quasi-one-dimensionality, which is favorable for realizing high power factor. This quasi-one-dimensionality originates from the anisotropy of the px,y orbitals on the PnCh2 square lattice. First-principles calculation suggests that atomic substitution can enhance the one-dimensionality, and thus the power factor. Another important aspect is the lattice instability, which can result in the strong anharmonicity of phonons and the low lattice thermal conductivity.
ISSN:0031-9015
1347-4073
DOI:10.7566/JPSJ.88.041010