Synthesis and Characterization of New Multinary Selenides A10B18Se37 (A=Sn/Pb; B=In/Sb/Bi)

Guan Ruei Chen; Gang Lin; Kuei Bo Chen; Ming Fang Wang; Chi Shen Lee

doi:10.1002/ejic.202200338

Synthesis and Characterization of New Multinary Selenides A₁₀B₁₈Se₃₇ (A=Sn/Pb; B=In/Sb/Bi)

Guan Ruei Chen, Gang Lin, Kuei Bo Chen, Ming Fang Wang, Chi Shen Lee^*

^*Corresponding author for this work

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

1 Scopus citations

Abstract

New multinary selenides with general formula A₁₀B₁₈Se₃₇ (A=Sn/Pb; B=In/Sb or Sb/Bi) were synthesized with a new structure type in the monoclinic space group C2/m (No. 12), including Sn₁₀In₇Sb₁₁Se₃₇, Sn₁₀Bi₁₈Se₃₇, Sn_8.21Pb_1.79Bi₁₈Se₃₇, and Sn_3.84Pb_6.16Sb_5.68Bi_12.32Se₃₇. The crystal structure is related to Proudite-Felbertalite homologous series and is made up of layered units (Formula presented.) derived from the octahedrally coordinated MSe₆ with stepped layers of 16 octahedra overlapped by 8 octahedra units, and 1D ribbons (Formula presented.) with metal centers coordinated by 3 or 5 Se²⁻ anions. Structural anisotropy leads to their layered shape and strong preferred orientation. The quinary selenide Sn_3.84Pb_6.16Sb_5.68Bi_12.32Se₃₇ exhibits n-type semiconducting behavior and thermoelectric properties with an optimized thermoelectric figure of merit (zT) reaching ∼0.09 at 440 K. Density functional theory (DFT) calculation on a charge-balanced model with a triple supercell indicates its indirect band gap.

Original language	English
Article number	e202200338
Journal	European Journal of Inorganic Chemistry
Volume	2022
Issue number	28
DOIs	https://doi.org/10.1002/ejic.202200338
State	Published - 11 Oct 2022

Keywords

Density functional calculations
Electronic structure
Main group elements
Multinary selenides
Structure elucidation

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@article{8c047478000f49debbc46289ff4a6aac,

title = "Synthesis and Characterization of New Multinary Selenides A10B18Se37 (A=Sn/Pb; B=In/Sb/Bi)",

abstract = "New multinary selenides with general formula A10B18Se37 (A=Sn/Pb; B=In/Sb or Sb/Bi) were synthesized with a new structure type in the monoclinic space group C2/m (No. 12), including Sn10In7Sb11Se37, Sn10Bi18Se37, Sn8.21Pb1.79Bi18Se37, and Sn3.84Pb6.16Sb5.68Bi12.32Se37. The crystal structure is related to Proudite-Felbertalite homologous series and is made up of layered units (Formula presented.) derived from the octahedrally coordinated MSe6 with stepped layers of 16 octahedra overlapped by 8 octahedra units, and 1D ribbons (Formula presented.) with metal centers coordinated by 3 or 5 Se2− anions. Structural anisotropy leads to their layered shape and strong preferred orientation. The quinary selenide Sn3.84Pb6.16Sb5.68Bi12.32Se37 exhibits n-type semiconducting behavior and thermoelectric properties with an optimized thermoelectric figure of merit (zT) reaching ∼0.09 at 440 K. Density functional theory (DFT) calculation on a charge-balanced model with a triple supercell indicates its indirect band gap.",

keywords = "Density functional calculations, Electronic structure, Main group elements, Multinary selenides, Structure elucidation",

author = "Chen, {Guan Ruei} and Gang Lin and Chen, {Kuei Bo} and Wang, {Ming Fang} and Lee, {Chi Shen}",

note = "Publisher Copyright: {\textcopyright} 2022 Wiley-VCH GmbH.",

year = "2022",

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doi = "10.1002/ejic.202200338",

language = "English",

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T1 - Synthesis and Characterization of New Multinary Selenides A10B18Se37 (A=Sn/Pb; B=In/Sb/Bi)

AU - Chen, Guan Ruei

AU - Lin, Gang

AU - Chen, Kuei Bo

AU - Wang, Ming Fang

AU - Lee, Chi Shen

PY - 2022/10/11

Y1 - 2022/10/11

N2 - New multinary selenides with general formula A10B18Se37 (A=Sn/Pb; B=In/Sb or Sb/Bi) were synthesized with a new structure type in the monoclinic space group C2/m (No. 12), including Sn10In7Sb11Se37, Sn10Bi18Se37, Sn8.21Pb1.79Bi18Se37, and Sn3.84Pb6.16Sb5.68Bi12.32Se37. The crystal structure is related to Proudite-Felbertalite homologous series and is made up of layered units (Formula presented.) derived from the octahedrally coordinated MSe6 with stepped layers of 16 octahedra overlapped by 8 octahedra units, and 1D ribbons (Formula presented.) with metal centers coordinated by 3 or 5 Se2− anions. Structural anisotropy leads to their layered shape and strong preferred orientation. The quinary selenide Sn3.84Pb6.16Sb5.68Bi12.32Se37 exhibits n-type semiconducting behavior and thermoelectric properties with an optimized thermoelectric figure of merit (zT) reaching ∼0.09 at 440 K. Density functional theory (DFT) calculation on a charge-balanced model with a triple supercell indicates its indirect band gap.

AB - New multinary selenides with general formula A10B18Se37 (A=Sn/Pb; B=In/Sb or Sb/Bi) were synthesized with a new structure type in the monoclinic space group C2/m (No. 12), including Sn10In7Sb11Se37, Sn10Bi18Se37, Sn8.21Pb1.79Bi18Se37, and Sn3.84Pb6.16Sb5.68Bi12.32Se37. The crystal structure is related to Proudite-Felbertalite homologous series and is made up of layered units (Formula presented.) derived from the octahedrally coordinated MSe6 with stepped layers of 16 octahedra overlapped by 8 octahedra units, and 1D ribbons (Formula presented.) with metal centers coordinated by 3 or 5 Se2− anions. Structural anisotropy leads to their layered shape and strong preferred orientation. The quinary selenide Sn3.84Pb6.16Sb5.68Bi12.32Se37 exhibits n-type semiconducting behavior and thermoelectric properties with an optimized thermoelectric figure of merit (zT) reaching ∼0.09 at 440 K. Density functional theory (DFT) calculation on a charge-balanced model with a triple supercell indicates its indirect band gap.

KW - Density functional calculations

KW - Electronic structure

KW - Main group elements

KW - Multinary selenides

KW - Structure elucidation

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Synthesis and Characterization of New Multinary Selenides A₁₀B₁₈Se₃₇ (A=Sn/Pb; B=In/Sb/Bi)

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