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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 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.

Authors:
 [1];  [2];  [1];  [3];  [1];  [4];  [3]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
  2. Rutgers Univ., Piscataway, NJ (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States); Rutgers Univ., Piscataway, NJ (United States)
Publication Date:
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.
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
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.
@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 referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Polarons in crystalline and non-crystalline materials
journal, November 2001


Electronic thermoelectric power factor and metal-insulator transition in FeSb 2
journal, September 2012


Crystal Structure, Charge Transport, and Magnetic Properties of MnSb2Se4
journal, August 2011

  • Djieutedjeu, Honore; Makongo, Julien P. A.; Rotaru, Aurelian
  • European Journal of Inorganic Chemistry, Vol. 2011, Issue 26
  • DOI: 10.1002/ejic.201100364

Anisotropy in the magnetic and transport properties of Fe 1 x Co x Sb 2
journal, November 2006


Continuous magnetic and structural phase transitions in Fe 1 + y Te
journal, February 2012


Geometrically frustrated magnetic materials
journal, January 2001

  • Greedan, John E.
  • Journal of Materials Chemistry, Vol. 11, Issue 1
  • DOI: 10.1039/b003682j

Superconductivity, magnetism, and stoichiometry of single crystals of Fe 1 + y ( Te 1 x S x ) z
journal, December 2009


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

  • Léone, Philippe; Doussier-Brochard, Charlotte; André, Gilles
  • Physics and Chemistry of Minerals, Vol. 35, Issue 4
  • DOI: 10.1007/s00269-007-0213-3

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


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

  • Takahashi, H.; Okazaki, R.; Ishiwata, S.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12732

Donor and acceptor impurity-driven switching of magnetic ordering in MnSb 2−x Sn x Se 4
journal, January 2014

  • Djieutedjeu, Honore; Zhou, Xiaoyuan; Chi, Hang
  • J. Mater. Chem. C, Vol. 2, Issue 30
  • DOI: 10.1039/C4TC00672K

Classical spin and quantum-mechanical descriptions of geometric spin frustration
journal, July 2004

  • Dai, Dadi; Whangbo, Myung-Hwan
  • The Journal of Chemical Physics, Vol. 121, Issue 2
  • DOI: 10.1063/1.1760749

Analysis of the Magnetic Structure and Ferroelectric Polarization of Monoclinic MnSb 2 S 4 by Density Functional Theory Calculations
journal, December 2010

  • Tian, Chuan; Lee, Changhoon; Kan, Erjun
  • Inorganic Chemistry, Vol. 49, Issue 23
  • DOI: 10.1021/ic101351b

Coexistence of High- T c Ferromagnetism and n -Type Electrical Conductivity in FeBi 2 Se 4
journal, January 2015

  • Ranmohotti, Kulugammana G. S.; Djieutedjeu, Honore; Lopez, Juan
  • Journal of the American Chemical Society, Vol. 137, Issue 2
  • DOI: 10.1021/ja5084255

Synthesis and X-ray Diffraction Characterization of FeNdSbS 4 , an Analog of Berthierite
journal, October 2004


A new modification of MnSb2S4 crystallizing in the HgBi2S4 structure type
journal, January 2000

  • Pfitzner, Arno; Kurowski, D.
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 215, Issue 6
  • DOI: 10.1524/zkri.2000.215.6.373

Marcasite-type Semiconductors
journal, June 1963


Energy bands in TX2 compounds with pyrite, marcasite, and arsenopyrite structures
journal, July 1972


Synthesis and structure of two phases with both extended and point defects: Mn1 − xBi2 + yS4andMn1 − xBi2 + ySe4
journal, June 1993


Chemical Manipulation of Magnetic Ordering in Mn 1– x Sn x Bi 2 Se 4 Solid–Solutions
journal, August 2012

  • Ranmohotti, Kulugammana G. S.; Djieutedjeu, Honore; Poudeu, Pierre F. P.
  • Journal of the American Chemical Society, Vol. 134, Issue 34
  • DOI: 10.1021/ja303952w

Anisotropy and large magnetoresistance in the narrow-gap semiconductor FeSb 2
journal, April 2003


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

  • Bonville, P.; Garcin, C.; Gérard, A.
  • Hyperfine Interactions, Vol. 52, Issue 3
  • DOI: 10.1007/BF02651314

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

  • Periotto, B.; Balic-zunic, T.; Nestola, F.
  • The Canadian Mineralogist, Vol. 50, Issue 2
  • DOI: 10.3749/canmin.50.2.201

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

  • Li, Shanming; Zhao, Huaizhou; Zhang, Han
  • RSC Advances, Vol. 5, Issue 120
  • DOI: 10.1039/C5RA20688J

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

  • Djieutedjeu, Honore; Poudeu, Pierre F. P.; Takas, Nathan J.
  • Angewandte Chemie International Edition, Vol. 49, Issue 51
  • DOI: 10.1002/anie.201005458

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

  • Łukaszewicz, K.; Pietraszko, A.; Stępień-Damm, J.
  • Journal of Solid State Chemistry, Vol. 162, Issue 1
  • DOI: 10.1006/jssc.2001.9347

Works referencing / citing this record:

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

  • Tran, Fabien; Doumont, Jan; Kalantari, Leila
  • Journal of Applied Physics, Vol. 126, Issue 11
  • DOI: 10.1063/1.5118863