Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Intrinsically low thermal conductivity from a quasi-one-dimensional crystal structure and enhanced electrical conductivity network via Pb doping in SbCrSe3

Journal Article · · NPG Asia Materials (Online)
DOI:https://doi.org/10.1038/am.2017.77· OSTI ID:1374887
 [1];  [2];  [2];  [3];  [2];  [2];  [4];  [5];  [6];  [7];  [2]
  1. Chinese Academy of Sciences (CAS), Beijing (China). Congqing Inst. of Green and Intelligent Technology; Chongqing Univ. (China). Colleg of Chemistry and Chemical Engineering; Beijing Univ. of Technology, Beijing (China). Inst. of Microstructure and Properties of Advanced Materials; Chine Academy of Science
  2. Chongqing Univ. (China). College of Physics
  3. Chinese Academy of Sciences (CAS), Shanghai (China). Shanghai Inst. of Ceramics
  4. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics
  5. Beijing Univ. of Technology, Beijing (China). Inst. of Microstructure and Properties of Advanced Materials
  6. Chinese Academy of Sciences (CAS), Beijing (China). Congqing Inst. of Green and Intelligent Technology; Univ. of Chinese Academy of Sciences, Beijing (China)
  7. Chongqing Univ. (China). Colleg of Chemistry and Chemical Engineering
The development of new routes for the production of thermoelectric materials with low-cost and high-performance characteristics has been one of the long-term strategies for saving and harvesting thermal energy. We report a new approach for improving thermoelectric properties by employing the intrinsically low thermal conductivity of a quasi-one-dimensional (quasi-1D) crystal structure and optimizing the power factor with aliovalent ion doping. As an example, we demonstrated that SbCrSe3, in which two parallel chains of CrSe6 octahedra are linked by antimony atoms, possesses a quasi-1D property that resulted in an ultra-low thermal conductivity of 0.56 W m-1 K-1 at 900 K. After maximizing the power factor by Pb doping, the peak ZT value of the optimized Pb-doped sample reached 0.46 at 900 K, which is an enhancement of 24 times that of the parent SbCrSe3 structure. The mechanisms that lead to low thermal conductivity derive from anharmonic phonons with the presence of the lone-pair electrons of Sb atoms and weak bonds between the CrSe6 double chains. Our results shed new light on the design of new and high-performance thermoelectric materials.
Research Organization:
Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
PI0000012
OSTI ID:
1374887
Journal Information:
NPG Asia Materials (Online), Journal Name: NPG Asia Materials (Online) Journal Issue: 6 Vol. 9; ISSN 1884-4057
Publisher:
Nature Publishing Group AsiaCopyright Statement
Country of Publication:
United States
Language:
English

References (55)

From Bonding Asymmetry to Anharmonic Rattling in Cu 12 Sb 4 S 13 Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely journal May 2015
High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites journal October 2012
Optimum Carrier Concentration in n-Type PbTe Thermoelectrics journal May 2014
Thinking Like a Chemist: Intuition in Thermoelectric Materials journal April 2016
Cover Picture: Structurally Defined Molecular Hypervalent Iodine Catalysts for Intermolecular Enantioselective Reactions (Angew. Chem. Int. Ed. 1/2016) journal December 2015
Lattice thermal conductivity of semiconductors: A chemical bond approach journal January 1970
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
First principles phonon calculations in materials science journal November 2015
Cr 2 Ge 2 Te 6 : High Thermoelectric Performance from Layered Structure with High Symmetry journal February 2016
Synthesis and structure of chromium antimony triselenide (CrSbSe3): a pseudo-one-dimensional ferromagnet journal February 1993
High Performance α-MgAgSb Thermoelectric Materials for Low Temperature Power Generation journal January 2015
Anisotropic Multicenter Bonding and High Thermoelectric Performance in Electron-Poor CdSb journal January 2015
Effect of Isovalent Substitution on the Thermoelectric Properties of the Cu 2 ZnGeSe 4– x S x Series of Solid Solutions journal December 2013
High Thermoelectric Performance Realized in a BiCuSeO System by Improving Carrier Mobility through 3D Modulation Doping journal September 2014
Dual Vacancies: An Effective Strategy Realizing Synergistic Optimization of Thermoelectric Property in BiCuSeO journal May 2015
Defect Chemistry for Thermoelectric Materials journal November 2016
High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO journal May 2013
Enhanced thermoelectric performance of rough silicon nanowires journal January 2008
Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals journal June 2009
High-performance bulk thermoelectrics with all-scale hierarchical architectures journal September 2012
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal April 2014
Avoided crossing of rattler modes in thermoelectric materials journal August 2008
Copper ion liquid-like thermoelectrics journal March 2012
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective journal February 2016
Diverse lattice dynamics in ternary Cu-Sb-Se compounds journal September 2015
Localised Ag+ vibrations at the origin of ultralow thermal conductivity in layered thermoelectric AgCrSe2 journal March 2016
Ca 3 AlSb 3 : an inexpensive, non-toxic thermoelectric material for waste heat recovery journal January 2011
Synthesis, processing, and thermoelectric properties of bulk nanostructured bismuth telluride (Bi 2 Te 3 ) journal January 2012
Lone pair electrons minimize lattice thermal conductivity journal January 2013
BiCuSeO oxyselenides: new promising thermoelectric materials journal January 2014
Broad temperature plateau for high ZTs in heavily doped p-type SnSe single crystals journal January 2016
Is Cu 3 SbSe 3 a promising thermoelectric material? journal January 2015
Enhancement of the thermoelectric properties of MnSb 2 Se 4 through Cu resonant doping journal January 2015
High thermoelectric performance in tellurium free p-type AgSbSe2 journal January 2013
Thermoelectric transport properties of diamond-like Cu 1−x Fe 1+x S 2 tetrahedral compounds journal November 2014
Band gap estimation from temperature dependent Seebeck measurement—Deviations from the 2e|S|maxTmax relation journal January 2015
Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy journal October 2014
Model for Lattice Thermal Conductivity at Low Temperatures journal February 1959
Special points for Brillouin-zone integrations journal June 1976
Effect of quantum-well structures on the thermoelectric figure of merit journal May 1993
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Lattice dynamics and reduced thermal conductivity of filled skutterudites journal April 2000
Estimation of the isotope effect on the lattice thermal conductivity of group IV and group III-V semiconductors journal November 2002
Thermopower enhancement in lead telluride nanostructures journal September 2004
First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors journal February 2012
Configuring pnicogen rings in skutterudites for low phonon conductivity journal November 2012
Intrinsically Minimal Thermal Conductivity in Cubic I−V−VI2 Semiconductors journal July 2008
Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds journal November 2011
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study journal March 2015
Generalized Gradient Approximation Made Simple journal October 1996
Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit journal February 2004
Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe journal November 2015
Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View journal March 2006

Cited By (6)

Sodium-Doped Tin Sulfide Single Crystal: A Nontoxic Earth-Abundant Material with High Thermoelectric Performance journal April 2018
Improvement of Thermoelectricity Through Magnetic Interactions in Layered Cr 2 Ge 2 Te 6 journal June 2018
Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio journal January 2019
Thermal transport in thermoelectric materials with chemical bond hierarchy journal March 2019
Dual effects of lone-pair electrons and rattling atoms in CuBiS 2 on its ultralow thermal conductivity journal December 2017
Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides journal November 2018

Similar Records

Subtle Roles of Sb and S in Regulating the Thermoelectric Properties of N-Type PbTe to High Performance
Journal Article · Sun May 21 20:00:00 EDT 2017 · Advanced Energy Materials · OSTI ID:1395373

Ultralow Thermal Conductivity and Thermoelectric Properties of Rb2Bi8Se13
Journal Article · Thu Mar 26 20:00:00 EDT 2020 · Chemistry of Materials · OSTI ID:1777406

Related Subjects