Polaronic transport and thermoelectricity in Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2)

Liu, Yu; Kang, Chang -Jong; Stavitski, Eli; Du, Qianheng; Attenkofer, Klaus; Kotliar, Gabriel; Petrovic, C.

doi:10.1103/PhysRevB.97.155202

Title: Polaronic transport and thermoelectricity in ${Fe}_{1 - x} {Co}_{x} {Sb}_{2} S_{4}$ ( $x = 0$ , 0.1, and 0.2)

Abstract

Here, we report a study of Co-doped berthierite Fe_1–xCo_xSb₂S₄ (x=0, 0.1, and 0.2). The alloy series of Fe_1–xCo_xSb₂S₄ crystallize in an orthorhombic structure with the Pnma space group, similar to FeSb₂, and show semiconducting behavior. The large discrepancy between activation energy for conductivity, E_ρ (146 ~270meV), and thermopower, E_S (47 ~108 meV), indicates the polaronic transport mechanism. Bulk magnetization and heat-capacity measurements of pure FeSb₂S₄ (x=0) exhibit a broad antiferromagnetic transition (T_N = 46K) followed by an additional weak transition (T* = 50K). Transition temperatures (T_N and T*) slightly decrease with increasing Co content x. This is also reflected in the thermal conductivity measurement, indicating strong spin-lattice coupling. Fe_1–xCo_xSb₂S₄ shows relatively high value of thermopower (up to ~624μVK^–1 at 300 K) and thermal conductivity much lower when compared to FeSb₂, a feature desired for potential applications based on FeSb₂ materials.

Authors:

Liu, Yu ^[1]; Kang, Chang -Jong ^[2]; Stavitski, Eli ^[1]; Du, Qianheng ^[3]; Attenkofer, Klaus ^[1]; Kotliar, Gabriel ^[4]; Petrovic, C. ^[3]

Brookhaven National Lab. (BNL), Upton, NY (United States)
Rutgers Univ., Piscataway, NJ (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); Rutgers Univ., Piscataway, NJ (United States)

Publication Date:: 2018-04-09

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1440351

Alternate Identifier(s):: OSTI ID: 1432406

Report Number(s):: BNL-205729-2018-JAAM
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1900721

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 97; Journal Issue: 15; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Liu, Yu, Kang, Chang -Jong, Stavitski, Eli, Du, Qianheng, Attenkofer, Klaus, Kotliar, Gabriel, and Petrovic, C. Polaronic transport and thermoelectricity in Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2).  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.97.155202.

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                    Liu, Yu, Kang, Chang -Jong, Stavitski, Eli, Du, Qianheng, Attenkofer, Klaus, Kotliar, Gabriel, & Petrovic, C. Polaronic transport and thermoelectricity in Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2).  United States.  https://doi.org/10.1103/PhysRevB.97.155202

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                    Liu, Yu, Kang, Chang -Jong, Stavitski, Eli, Du, Qianheng, Attenkofer, Klaus, Kotliar, Gabriel, and Petrovic, C. Mon .  
"Polaronic transport and thermoelectricity in Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2)".  United States.  https://doi.org/10.1103/PhysRevB.97.155202.  https://www.osti.gov/servlets/purl/1440351.

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@article{osti_1440351,

  title        = {Polaronic transport and thermoelectricity in Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2)},

  author       = {Liu, Yu and Kang, Chang -Jong and Stavitski, Eli and Du, Qianheng and Attenkofer, Klaus and Kotliar, Gabriel and Petrovic, C.},

  abstractNote = {Here, we report a study of Co-doped berthierite Fe1–xCoxSb2S4 (x=0, 0.1, and 0.2). The alloy series of Fe1–xCoxSb2S4 crystallize in an orthorhombic structure with the Pnma space group, similar to FeSb2, and show semiconducting behavior. The large discrepancy between activation energy for conductivity, Eρ (146 ~270meV), and thermopower, ES (47 ~108 meV), indicates the polaronic transport mechanism. Bulk magnetization and heat-capacity measurements of pure FeSb2S4 (x=0) exhibit a broad antiferromagnetic transition (TN = 46K) followed by an additional weak transition (T* = 50K). Transition temperatures (TN and T*) slightly decrease with increasing Co content x. This is also reflected in the thermal conductivity measurement, indicating strong spin-lattice coupling. Fe1–xCoxSb2S4 shows relatively high value of thermopower (up to ~624μVK–1 at 300 K) and thermal conductivity much lower when compared to FeSb2, a feature desired for potential applications based on FeSb2 materials.},

  doi          = {10.1103/PhysRevB.97.155202},

  journal      = {Physical Review B},

  number       = 15,

  volume       = 97,

  place        = {United States},

  year         = {2018},

  month        = {4}

}

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Works referencing / citing this record:

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Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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Kondo insulator description of spin state transition in FeSb2 journal, July 2005

Magnetic properties and neutron diffraction study of two manganese sulfosalts: monoclinic MnSb2S4 and benavidesite (MnPb4Sb6S14) journal, January 2008

Neutron diffraction study of magnetic ordering of the manganese bismuth chloro-sulfide: MnBiS2Cl journal, April 2009

Electronic structure of the antiferromagnetic semiconductor Mn Sb 2 S 4 journal, June 2005

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Colossal Seebeck effect enhanced by quasi-ballistic phonons dragging massive electrons in FeSb2 journal, September 2016

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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal, June 2009

57Fe Mössbauer absorption study in berthierite (FeSb2S4) journal, December 1989

Magnetic properties and spiral magnetic structure of berthierite FeSb2S4 journal, March 1990

THE ROLE OF THE Sb3+ LONE-ELECTRON PAIRS AND Fe2+ COORDINATION IN THE HIGH-PRESSURE BEHAVIOR OF BERTHIERITE journal, April 2012

Total-energy all-electron density functional method for bulk solids and surfaces journal, October 1982

Anisotropy in the magnetic and electrical transport properties of Fe 1 − x Cr x Sb 2 journal, September 2007

Tunable ( δ π , δ π )-Type Antiferromagnetic Order in α -Fe(Te,Se) Superconductors journal, June 2009

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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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57Fe Mössbauer absorption study in berthierite (FeSb2S4)
journal, December 1989

Magnetic properties and spiral magnetic structure of berthierite FeSb2S4
journal, March 1990

THE ROLE OF THE Sb3+ LONE-ELECTRON PAIRS AND Fe2+ COORDINATION IN THE HIGH-PRESSURE BEHAVIOR OF BERTHIERITE
journal, April 2012

Total-energy all-electron density functional method for bulk solids and surfaces
journal, October 1982

Anisotropy in the magnetic and electrical transport properties of ${Fe}_{1 - x} {Cr}_{x} {Sb}_{2}$
journal, September 2007

Tunable ( $δ π$ , $δ π$ )-Type Antiferromagnetic Order in $α$ -Fe(Te,Se) Superconductors
journal, June 2009

Electronic Griffiths Phase in the Te-Doped Semiconductor ${FeSb}_{2}$
journal, December 2012

Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959

Colossal Seebeck coefficient in strongly correlated semiconductor FeSb ₂
journal, September 2007

Enhancement of the thermoelectric properties of MnSb ₂ Se ₄ through Cu resonant doping
journal, January 2015

Structural-Distortion-Driven Cooperative Magnetic and Semiconductor-to-Insulator Transitions in Ferromagnetic FeSb2Se4
journal, November 2010

Crystal Structure, Mössbauer Spectra, Thermal Expansion, and Phase Transition of Berthierite FeSb2S4
journal, November 2001

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
journal, September 2019