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The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb).

Authors
Type
Published Article
Journal
Physical Chemistry Chemical Physics
1463-9084
Publisher
The Royal Society of Chemistry
Publication Date
Volume
16
Issue
12
Pages
5661–5666
Identifiers
DOI: 10.1039/c3cp54545h
PMID: 24522347
Source
Medline
License
Unknown

Abstract

The electronic structure and the thermoelectric properties of M2Zn5As4 (M = K, Rb) are studied by the first principles and the semiclassical BoltzTraP theory. It is determined that they are semiconductors with an indirect band gap of about 1 eV, which is much larger than that of Ca5Al2Sb6 (0.50 eV). The calculated electronic localization function indicates that they are typical Zintl bonding compounds. The combination of heavy and light bands near the valence band maximum may improve their thermoelectric performance. Rb2Zn5As4 exhibits relatively large Seebeck coefficients, high electrical conductivities, and the large "maximum" thermoelectric figures of merit (ZeT). Compared with Ca5Al2Sb6, the highest ZeT of Rb2Zn5As4 appears at relatively low carrier concentration. For Rb2Zn4As5, the p-type doping may achieve a higher thermoelectric performance than n-type doping. The thermoelectric properties of Rb2Zn5As4 are possibly superior to those of Ca5Al2Sb6.

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