Ba2-xBixCoRuO6 (0.0 ≤ x ≤ 0.6) Hexagonal Double-Perovskite-Type Oxides as Promising p-Type Thermoelectric Materials

Uzma Hira; Jan-Willem G. Bos; Alexander Missyul; François Fauth; Nini Pryds; Falak Sher

doi:10.1021/acs.inorgchem.1c02442

Ba_2-xBi_xCoRuO₆ (0.0 ≤ x ≤ 0.6) Hexagonal Double-Perovskite-Type Oxides as Promising p-Type Thermoelectric Materials

Uzma Hira, Jan-Willem G. Bos, Alexander Missyul, François Fauth, Nini Pryds, Falak Sher

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Abstract

A new series of Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) hexagonal double perovskite oxides have been synthesized by a solid-state reaction method by substituting Ba with Bi. The polycrystalline materials are structurally characterized by the laboratory X-ray diffraction, synchrotron X-ray, and neutron powder diffraction. The lattice parameters are found to increase with increasing Bi doping despite the smaller ionic radius of Bi3+ compared to Ba2+. The expansion is attributed to the reduction of Co/Ru-site cations. Scanning electron microscopy further shows that the grain size increases with the Bi content. All Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) samples exhibit p-type behavior, and the electrical resistivity (ρ) is consistent with a small polaron hopping model. The Seebeck coefficient (S) and thermal conductivity (κ) are improved significantly with Bi doping. High values of the power factor (PF ∼ 6.64 × 10–4 W/m·K2) and figure of merit (zT ∼ 0.23) are obtained at 618 K for the x = 0.6 sample. These results show that Bi doping is an effective approach for enhancing the thermoelectric properties of hexagonal Ba2–xBixCoRuO6 perovskite oxides.

Original language	English
Pages (from-to)	17824-17836
Number of pages	13
Journal	Inorganic Chemistry
Volume	60
Issue number	23
Early online date	7 Nov 2021
DOIs	https://doi.org/10.1021/acs.inorgchem.1c02442
Publication status	Published - 6 Dec 2021

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.1c02442
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title = "Ba2-xBixCoRuO6 (0.0 ≤ x ≤ 0.6) Hexagonal Double-Perovskite-Type Oxides as Promising p-Type Thermoelectric Materials",

abstract = "A new series of Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) hexagonal double perovskite oxides have been synthesized by a solid-state reaction method by substituting Ba with Bi. The polycrystalline materials are structurally characterized by the laboratory X-ray diffraction, synchrotron X-ray, and neutron powder diffraction. The lattice parameters are found to increase with increasing Bi doping despite the smaller ionic radius of Bi3+ compared to Ba2+. The expansion is attributed to the reduction of Co/Ru-site cations. Scanning electron microscopy further shows that the grain size increases with the Bi content. All Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) samples exhibit p-type behavior, and the electrical resistivity (ρ) is consistent with a small polaron hopping model. The Seebeck coefficient (S) and thermal conductivity (κ) are improved significantly with Bi doping. High values of the power factor (PF ∼ 6.64 × 10–4 W/m·K2) and figure of merit (zT ∼ 0.23) are obtained at 618 K for the x = 0.6 sample. These results show that Bi doping is an effective approach for enhancing the thermoelectric properties of hexagonal Ba2–xBixCoRuO6 perovskite oxides.",

author = "Uzma Hira and Bos, {Jan-Willem G.} and Alexander Missyul and Fran{\c c}ois Fauth and Nini Pryds and Falak Sher",

note = "Funding Information: We are thankful to the Higher Education Commission of Pakistan (Grant 1981) and the British Council, United Kingdom, for providing financial support to this research project. Synchrotron experiments were performed at the ALBA Synchrotron during U.H.{\textquoteright}s 3-month stay granted by the OPEN SESAME fellowship training within the Horizon 2020 project framework. NPD experiments at ILL were performed through the EASY access program (EASY-320 proposal). U.H. is grateful to the Department of Energy Conversion and Storage, Technical University of Denmark, for supporting her research visit. Publisher Copyright: {\textcopyright}",

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T1 - Ba2-xBixCoRuO6 (0.0 ≤ x ≤ 0.6) Hexagonal Double-Perovskite-Type Oxides as Promising p-Type Thermoelectric Materials

AU - Hira, Uzma

AU - Bos, Jan-Willem G.

AU - Missyul, Alexander

AU - Fauth, François

AU - Pryds, Nini

AU - Sher, Falak

N1 - Funding Information: We are thankful to the Higher Education Commission of Pakistan (Grant 1981) and the British Council, United Kingdom, for providing financial support to this research project. Synchrotron experiments were performed at the ALBA Synchrotron during U.H.’s 3-month stay granted by the OPEN SESAME fellowship training within the Horizon 2020 project framework. NPD experiments at ILL were performed through the EASY access program (EASY-320 proposal). U.H. is grateful to the Department of Energy Conversion and Storage, Technical University of Denmark, for supporting her research visit. Publisher Copyright: ©

PY - 2021/12/6

Y1 - 2021/12/6

N2 - A new series of Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) hexagonal double perovskite oxides have been synthesized by a solid-state reaction method by substituting Ba with Bi. The polycrystalline materials are structurally characterized by the laboratory X-ray diffraction, synchrotron X-ray, and neutron powder diffraction. The lattice parameters are found to increase with increasing Bi doping despite the smaller ionic radius of Bi3+ compared to Ba2+. The expansion is attributed to the reduction of Co/Ru-site cations. Scanning electron microscopy further shows that the grain size increases with the Bi content. All Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) samples exhibit p-type behavior, and the electrical resistivity (ρ) is consistent with a small polaron hopping model. The Seebeck coefficient (S) and thermal conductivity (κ) are improved significantly with Bi doping. High values of the power factor (PF ∼ 6.64 × 10–4 W/m·K2) and figure of merit (zT ∼ 0.23) are obtained at 618 K for the x = 0.6 sample. These results show that Bi doping is an effective approach for enhancing the thermoelectric properties of hexagonal Ba2–xBixCoRuO6 perovskite oxides.

AB - A new series of Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) hexagonal double perovskite oxides have been synthesized by a solid-state reaction method by substituting Ba with Bi. The polycrystalline materials are structurally characterized by the laboratory X-ray diffraction, synchrotron X-ray, and neutron powder diffraction. The lattice parameters are found to increase with increasing Bi doping despite the smaller ionic radius of Bi3+ compared to Ba2+. The expansion is attributed to the reduction of Co/Ru-site cations. Scanning electron microscopy further shows that the grain size increases with the Bi content. All Ba2–xBixCoRuO6 (0.0 ≤ x ≤ 0.6) samples exhibit p-type behavior, and the electrical resistivity (ρ) is consistent with a small polaron hopping model. The Seebeck coefficient (S) and thermal conductivity (κ) are improved significantly with Bi doping. High values of the power factor (PF ∼ 6.64 × 10–4 W/m·K2) and figure of merit (zT ∼ 0.23) are obtained at 618 K for the x = 0.6 sample. These results show that Bi doping is an effective approach for enhancing the thermoelectric properties of hexagonal Ba2–xBixCoRuO6 perovskite oxides.

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U2 - 10.1021/acs.inorgchem.1c02442

DO - 10.1021/acs.inorgchem.1c02442

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SN - 0020-1669

VL - 60

SP - 17824

EP - 17836

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 23

ER -

Ba_2-xBi_xCoRuO₆ (0.0 ≤ x ≤ 0.6) Hexagonal Double-Perovskite-Type Oxides as Promising p-Type Thermoelectric Materials

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