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 language | English |
|---|---|
| Pages (from-to) | 8494-8503 |
| Number of pages | 10 |
| Journal | Chemistry of Materials |
| Volume | 29 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - Oct 10 2017 |
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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 journal › Article
}
TY - JOUR
T1 - Semiconducting Pavonites CdMBi4Se8 (M = Sn and Pb) and Their Thermoelectric Properties
AU - Zhao, Jing
AU - Islam, Saiful M.
AU - Hao, Shiqiang
AU - Tan, Gangjian
AU - Su, Xianli
AU - Chen, Haijie
AU - Lin, Wenwen
AU - Li, Rukang
AU - Wolverton, Chris
AU - Kanatzidis, Mercouri G
PY - 2017/10/10
Y1 - 2017/10/10
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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U2 - 10.1021/acs.chemmater.7b03328
DO - 10.1021/acs.chemmater.7b03328
M3 - Article
VL - 29
SP - 8494
EP - 8503
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 19
ER -