Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>

Fan Sui; Hua He; Svilen Bobev; Jing Zhao; Frank E. Osterloh; Susan M. Kauzlarich

doi:10.1021/cm504436v

Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>

Fan Sui, Hua He, Svilen Bobev, Jing Zhao, Frank E. Osterloh, Susan M. Kauzlarich

Chemistry

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Abstract

A series of alkali metal containing compounds with type I clathrate structure, A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>, were synthesized and characterized. Room temperature lattice parameters of A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> were determined to be 10.424916(10), 10.470174(13), 10.535069(15), and 10.48071(2) Å, respectively. The type I clathrate structure (cubic, Pm3Ì...n) was confirmed for all phases, and in the case of K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> and K<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf>, the structures were also refined using synchrotron powder diffraction data. The samples were consolidated by Spark Plasma Sintering (SPS) for thermoelectric property characterization. Electrical resistivity was measured by four probe AC transport method in the temperature range of 30 to 300 K. Seebeck measurements from 2 to 300 K were consistent with K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> and K<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> being n-type semiconductors, while Rb<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> and Cs<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> were p-type semiconductors. K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> shows the lowest electrical resistivity and the highest Seebeck coefficient. This phase also showed the largest thermal conductivity at room temperature of ∼1.77 W/Km. K<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> provides the lowest thermal conductivity, below 0.5 W/Km, comparable to the type I clathrate with heavy elements such as Ba<inf>8</inf>Ga<inf>16</inf>Ge<inf>30</inf>. Surface photovoltage spectroscopy on films shows that these compounds are semiconductors with band gaps in the range 1.14 to 1.40 eV.

Original language	English (US)
Pages (from-to)	2812-2820
Number of pages	9
Journal	Chemistry of Materials
Volume	27
Issue number	8
DOIs	https://doi.org/10.1021/cm504436v
State	Published - Apr 28 2015

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Chemistry(all)

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Sui, F., He, H., Bobev, S., Zhao, J., Osterloh, F. E., & Kauzlarich, S. M. (2015). Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> Chemistry of Materials, 27(8), 2812-2820. https://doi.org/10.1021/cm504436v

Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates : A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf> / Sui, Fan; He, Hua; Bobev, Svilen; Zhao, Jing; Osterloh, Frank E.; Kauzlarich, Susan M.

In: Chemistry of Materials, Vol. 27, No. 8, 28.04.2015, p. 2812-2820.

Research output: Contribution to journal › Article › peer-review

Sui, F, He, H, Bobev, S, Zhao, J, Osterloh, FE & Kauzlarich, SM 2015, 'Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>', Chemistry of Materials, vol. 27, no. 8, pp. 2812-2820. https://doi.org/10.1021/cm504436v

Sui, Fan ; He, Hua ; Bobev, Svilen ; Zhao, Jing ; Osterloh, Frank E. ; Kauzlarich, Susan M. / Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates : A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>. In: Chemistry of Materials. 2015 ; Vol. 27, No. 8. pp. 2812-2820.

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title = "Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38",

abstract = "A series of alkali metal containing compounds with type I clathrate structure, A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38, were synthesized and characterized. Room temperature lattice parameters of A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38 were determined to be 10.424916(10), 10.470174(13), 10.535069(15), and 10.48071(2) {\AA}, respectively. The type I clathrate structure (cubic, Pm3{\`I}...n) was confirmed for all phases, and in the case of K8Al8Si38 and K8Ga8Si38, the structures were also refined using synchrotron powder diffraction data. The samples were consolidated by Spark Plasma Sintering (SPS) for thermoelectric property characterization. Electrical resistivity was measured by four probe AC transport method in the temperature range of 30 to 300 K. Seebeck measurements from 2 to 300 K were consistent with K8Al8Si38 and K8Ga8Si38 being n-type semiconductors, while Rb8Ga8Si38 and Cs8Ga8Si38 were p-type semiconductors. K8Al8Si38 shows the lowest electrical resistivity and the highest Seebeck coefficient. This phase also showed the largest thermal conductivity at room temperature of ∼1.77 W/Km. K8Ga8Si38 provides the lowest thermal conductivity, below 0.5 W/Km, comparable to the type I clathrate with heavy elements such as Ba8Ga16Ge30. Surface photovoltage spectroscopy on films shows that these compounds are semiconductors with band gaps in the range 1.14 to 1.40 eV.",

author = "Fan Sui and Hua He and Svilen Bobev and Jing Zhao and Osterloh, {Frank E.} and Kauzlarich, {Susan M.}",

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T2 - A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38

AU - Sui, Fan

AU - He, Hua

AU - Bobev, Svilen

AU - Zhao, Jing

AU - Osterloh, Frank E.

AU - Kauzlarich, Susan M.

PY - 2015/4/28

Y1 - 2015/4/28

N2 - A series of alkali metal containing compounds with type I clathrate structure, A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38, were synthesized and characterized. Room temperature lattice parameters of A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38 were determined to be 10.424916(10), 10.470174(13), 10.535069(15), and 10.48071(2) Å, respectively. The type I clathrate structure (cubic, Pm3Ì...n) was confirmed for all phases, and in the case of K8Al8Si38 and K8Ga8Si38, the structures were also refined using synchrotron powder diffraction data. The samples were consolidated by Spark Plasma Sintering (SPS) for thermoelectric property characterization. Electrical resistivity was measured by four probe AC transport method in the temperature range of 30 to 300 K. Seebeck measurements from 2 to 300 K were consistent with K8Al8Si38 and K8Ga8Si38 being n-type semiconductors, while Rb8Ga8Si38 and Cs8Ga8Si38 were p-type semiconductors. K8Al8Si38 shows the lowest electrical resistivity and the highest Seebeck coefficient. This phase also showed the largest thermal conductivity at room temperature of ∼1.77 W/Km. K8Ga8Si38 provides the lowest thermal conductivity, below 0.5 W/Km, comparable to the type I clathrate with heavy elements such as Ba8Ga16Ge30. Surface photovoltage spectroscopy on films shows that these compounds are semiconductors with band gaps in the range 1.14 to 1.40 eV.

AB - A series of alkali metal containing compounds with type I clathrate structure, A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38, were synthesized and characterized. Room temperature lattice parameters of A8Ga8Si38 (A = K, Rb, Cs) and K8Al8Si38 were determined to be 10.424916(10), 10.470174(13), 10.535069(15), and 10.48071(2) Å, respectively. The type I clathrate structure (cubic, Pm3Ì...n) was confirmed for all phases, and in the case of K8Al8Si38 and K8Ga8Si38, the structures were also refined using synchrotron powder diffraction data. The samples were consolidated by Spark Plasma Sintering (SPS) for thermoelectric property characterization. Electrical resistivity was measured by four probe AC transport method in the temperature range of 30 to 300 K. Seebeck measurements from 2 to 300 K were consistent with K8Al8Si38 and K8Ga8Si38 being n-type semiconductors, while Rb8Ga8Si38 and Cs8Ga8Si38 were p-type semiconductors. K8Al8Si38 shows the lowest electrical resistivity and the highest Seebeck coefficient. This phase also showed the largest thermal conductivity at room temperature of ∼1.77 W/Km. K8Ga8Si38 provides the lowest thermal conductivity, below 0.5 W/Km, comparable to the type I clathrate with heavy elements such as Ba8Ga16Ge30. Surface photovoltage spectroscopy on films shows that these compounds are semiconductors with band gaps in the range 1.14 to 1.40 eV.

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JF - Chemistry of Materials

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Synthesis, structure, thermoelectric properties, and band gaps of alkali metal containing type I clathrates: A<inf>8</inf>Ga<inf>8</inf>Si<inf>38</inf> (A = K, Rb, Cs) and K<inf>8</inf>Al<inf>8</inf>Si<inf>38</inf>

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