Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties

Jing Zhao, Saiful M. Islam, Shiqiang Hao, Gangjian Tan, Xianli Su, Haijie Chen, Wenwen Lin, Rukang Li, Chris Wolverton, Mercouri G Kanatzidis

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Abstract

Two new compounds CdPbBi4Se8 and CdSnBi4Se8 adopt the pavonite structure type and crystallize in the monoclinic space group C2/m with a = 13.713(3) Å, b = 4.1665(8) Å, c = 15.228(3) Å, β = 115.56(3)° for CdPbBi4Se8; a = 13.679 Å, b = 4.153 Å, c = 15.127 Å, β = 115.51° for CdSnBi4Se8. Their crystal structures are composed of two different types of polyhedral slabs, one containing a mixture of one octahedron [MSe6] block and paired squared pyramids [MSe5], while the other forms distorted galena-type (or NaCl-type) lattices with three [MSe6] octahedral chains (M = Pb, Cd, Bi, Sn). Both CdPbBi4Se8 and CdSnBi4Se8 are stable up to -970 K. Density functional theory (DFT) calculations show that both CdPbBi4Se8 and CdSnBi4Se8 are indirect band gap semiconductors. DFT phonon dispersion calculations performed on CdSnBi4Se8 give valuable insights as to the origin of the observed low experimental lattice thermal conductivities of -0.58 W m-1 K-1 at 320 K. The title compounds exhibit n-type conduction, and they exhibit promising thermoelectric properties with a maximum thermoelectric figure of merit, ZT, reaching 0.63 for CdPbBi4Se8, and 0.40 for CdSnBi4Se8 at 850 K.

Original languageEnglish
Pages (from-to)8494-8503
Number of pages10
JournalChemistry of Materials
Volume29
Issue number19
DOIs
Publication statusPublished - Oct 10 2017

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Density functional theory
Thermal conductivity
Energy gap
Crystal structure
Semiconductor materials
lead sulfide

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties. / Zhao, Jing; Islam, Saiful M.; Hao, Shiqiang; Tan, Gangjian; Su, Xianli; Chen, Haijie; Lin, Wenwen; Li, Rukang; Wolverton, Chris; Kanatzidis, Mercouri G.

In: Chemistry of Materials, Vol. 29, No. 19, 10.10.2017, p. 8494-8503.

Research output: Contribution to journalArticle

Zhao, J, Islam, SM, Hao, S, Tan, G, Su, X, Chen, H, Lin, W, Li, R, Wolverton, C & Kanatzidis, MG 2017, 'Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties', Chemistry of Materials, vol. 29, no. 19, pp. 8494-8503. https://doi.org/10.1021/acs.chemmater.7b03328
Zhao, Jing ; Islam, Saiful M. ; Hao, Shiqiang ; Tan, Gangjian ; Su, Xianli ; Chen, Haijie ; Lin, Wenwen ; Li, Rukang ; Wolverton, Chris ; Kanatzidis, Mercouri G. / Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties. In: Chemistry of Materials. 2017 ; Vol. 29, No. 19. pp. 8494-8503.
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AU - Islam, Saiful M.

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AU - Su, Xianli

AU - Chen, Haijie

AU - Lin, Wenwen

AU - Li, Rukang

AU - Wolverton, Chris

AU - Kanatzidis, Mercouri G

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N2 - Two new compounds CdPbBi4Se8 and CdSnBi4Se8 adopt the pavonite structure type and crystallize in the monoclinic space group C2/m with a = 13.713(3) Å, b = 4.1665(8) Å, c = 15.228(3) Å, β = 115.56(3)° for CdPbBi4Se8; a = 13.679 Å, b = 4.153 Å, c = 15.127 Å, β = 115.51° for CdSnBi4Se8. Their crystal structures are composed of two different types of polyhedral slabs, one containing a mixture of one octahedron [MSe6] block and paired squared pyramids [MSe5], while the other forms distorted galena-type (or NaCl-type) lattices with three [MSe6] octahedral chains (M = Pb, Cd, Bi, Sn). Both CdPbBi4Se8 and CdSnBi4Se8 are stable up to -970 K. Density functional theory (DFT) calculations show that both CdPbBi4Se8 and CdSnBi4Se8 are indirect band gap semiconductors. DFT phonon dispersion calculations performed on CdSnBi4Se8 give valuable insights as to the origin of the observed low experimental lattice thermal conductivities of -0.58 W m-1 K-1 at 320 K. The title compounds exhibit n-type conduction, and they exhibit promising thermoelectric properties with a maximum thermoelectric figure of merit, ZT, reaching 0.63 for CdPbBi4Se8, and 0.40 for CdSnBi4Se8 at 850 K.

AB - Two new compounds CdPbBi4Se8 and CdSnBi4Se8 adopt the pavonite structure type and crystallize in the monoclinic space group C2/m with a = 13.713(3) Å, b = 4.1665(8) Å, c = 15.228(3) Å, β = 115.56(3)° for CdPbBi4Se8; a = 13.679 Å, b = 4.153 Å, c = 15.127 Å, β = 115.51° for CdSnBi4Se8. Their crystal structures are composed of two different types of polyhedral slabs, one containing a mixture of one octahedron [MSe6] block and paired squared pyramids [MSe5], while the other forms distorted galena-type (or NaCl-type) lattices with three [MSe6] octahedral chains (M = Pb, Cd, Bi, Sn). Both CdPbBi4Se8 and CdSnBi4Se8 are stable up to -970 K. Density functional theory (DFT) calculations show that both CdPbBi4Se8 and CdSnBi4Se8 are indirect band gap semiconductors. DFT phonon dispersion calculations performed on CdSnBi4Se8 give valuable insights as to the origin of the observed low experimental lattice thermal conductivities of -0.58 W m-1 K-1 at 320 K. The title compounds exhibit n-type conduction, and they exhibit promising thermoelectric properties with a maximum thermoelectric figure of merit, ZT, reaching 0.63 for CdPbBi4Se8, and 0.40 for CdSnBi4Se8 at 850 K.

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