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Title: New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more

Journal Article · · Journal of Applied Physics
DOI: https://doi.org/10.1063/1.5092525 · OSTI ID:1603512
ORCiD logo [1];  [1];  [2];  [1]; ORCiD logo [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Cornell Univ., Ithaca, NY (United States)
  3. Agency for Science Technology and Research (Singapore). Inst. of Materials Research and Engineering (IMRE)

Thermoelectrics represent a unique opportunity in energy to directly convert thermal energy or secondary waste heat into a primary resource. The development of thermoelectric materials has improved over the decades in leaps, rather than by increments-each leap forward has recapitulated the science of its time: from the crystal growth of semiconductors, to controlled doping, to nanostructuring, and to 2D confinement. Each of those leaps forward was, arguably, more a result of materials science than physics. Thermoelectrics is now ripe for another leap forward, and many probable advances rely on new physics outside of the standard band transport model of thermoelectrics. This perspective will cover a limited selection of how thermoelectrics can benefit from new discoveries in physics: wave effects in phonon transport, correlated electron physics, and unconventional transport in organic materials. We also highlight recent developments in thermoelectrics discovery aided by machine learning that may be needed to realize some of these new concepts practically. Looking ahead, developing new thermoelectric physics will also have a concomitant domino effect on adjacent fields, furthering the understanding of nonequilibrium thermal and electronic transport in novel materials.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1603512
Alternate ID(s):
OSTI ID: 1512541
Journal Information:
Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 18 Vol. 125; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (146)

A Textile‐Integrated Polymer Thermoelectric Generator for Body Heat Harvesting journal April 2019
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal December 2015
Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials journal September 2015
Thermoelectric properties of crystalline and amorphous polypyrrole: A computational study journal January 2017
Partial indium solubility induces chemical stability and colossal thermoelectric figure of merit in Cu 2 Se journal January 2017
A general-purpose machine learning framework for predicting properties of inorganic materials journal August 2016
Experimental determinations of the Lorenz number journal January 1993
Compliant and stretchable thermoelectric coils for energy harvesting in miniature flexible devices journal November 2018
Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics journal April 2015
Charge transport in strongly coupled quantum dot solids journal November 2015
Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study journal September 2014
Promising Thermoelectric Properties of Commercial PEDOT:PSS Materials and Their Bi 2 Te 3 Powder Composites journal October 2010
The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators† journal July 1959
Charge carrier coherence and Hall effect in organic semiconductors preprint January 2016
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal April 2014
High thermoelectric power factor in two-dimensional crystals of Mo S 2 journal March 2017
Reproducible, High-Throughput Synthesis of Colloidal Nanocrystals for Optimization in Multidimensional Parameter Space journal May 2010
Anderson Localization Quenches Thermal Transport in Aperiodic Superlattices journal March 2019
Radial thermoelectric generator fabricated from n- and p-type conducting polymers journal July 2016
Effective mass and Fermi surface complexity factor from ab initio band structure calculations journal February 2017
Bit-Patterned Magnetic Recording: Theory, Media Fabrication, and Recording Performance journal May 2015
Engineering Synergy: Energy and Mass Transport in Hybrid Nanomaterials journal March 2015
Chemically Exfoliated SnSe Nanosheets and Their SnSe/Poly(3,4-ethylenedioxythiophene):Poly(styrenesulfonate) Composite Films for Polymer Based Thermoelectric Applications journal May 2016
Improving reaction prediction journal May 2020
Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach journal September 2017
Progress in Nickel‐Coordinated Polymers as Intrinsically Conducting n‐Type Thermoelectric Materials journal February 2019
Computational predictions of energy materials using density functional theory journal January 2016
Understanding electrical-thermal transport characteristics of organic semiconductors: Violation of Wiedemann-Franz law journal November 2016
Approaching disorder-free transport in high-mobility conjugated polymers journal November 2014
Systematic Power Factor Enhancement in n-Type NiETT/PVDF Composite Films journal May 2018
Optimization of the thermoelectric figure of merit in the conducting polymer poly(3,4-ethylenedioxythiophene) journal May 2011
Towards polymer-based organic thermoelectric generators journal January 2012
Gross violation of the Wiedemann–Franz law in a quasi-one-dimensional conductor journal July 2011
Enhancement of thermoelectric power factor in composite thermoelectrics journal June 1999
Impact of the Doping Method on Conductivity and Thermopower in Semiconducting Polythiophenes journal October 2014
An ab initio electronic transport database for inorganic materials journal July 2017
Thermoelectrics with earth abundant elements: low thermal conductivity and high thermopower in doped SnS journal January 2014
First-principles calculations for point defects in solids journal March 2014
Direct observation of Anderson localization of matter-waves in a controlled disorder text January 2008
Water-Processable Polymer−Nanocrystal Hybrids for Thermoelectrics journal November 2010
High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba 2 Bi Au journal January 2019
Poly(nickel-ethylenetetrathiolate) and Its Analogs: Theoretical Prediction of High-Performance Doping-Free Thermoelectric Polymers journal September 2018
Enhancement of thermoelectric power factor in composite thermoelectrics conference January 1999
Temperature dependence of the electrical conductivity, Hall effect and thermoelectric power of SnS single crystals journal August 2005
YCuTe 2 : a member of a new class of thermoelectric materials with CuTe 4 -based layered structure journal January 2016
Tuning the Thermoelectric Properties of Conducting Polymers in an Electrochemical Transistor journal October 2012
First-principles calculations and experimental studies of XYZ 2 thermoelectric compounds: detailed analysis of van der Waals interactions journal January 2018
Thermoelectric properties of a composite medium journal December 1991
Hybrid composite of screen-printed inorganic thermoelectric film and organic conducting polymer for flexible thermoelectric power generator journal August 2014
A general relationship between disorder, aggregation and charge transport in conjugated polymers journal August 2013
EDITORIAL: SPECIAL ISSUE ON HELIUM ION MICROSCOPY: Editorial journal March 2012
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties journal May 2016
Power Factor Enhancement in Solution-Processed Organic n-Type Thermoelectrics Through Molecular Design journal March 2014
Heat Transfer in Thermoelectric Materials and Devices journal May 2013
Flexible n-Type High-Performance Thermoelectric Thin Films of Poly(nickel-ethylenetetrathiolate) Prepared by an Electrochemical Method journal March 2016
Direct observation of Anderson localization of matter waves in a controlled disorder journal June 2008
First principles investigations of the thermoelectric behavior of tin sulfide journal October 2010
Hopping transport and the Hall effect near the insulator–metal transition in electrochemically gated poly(3-hexylthiophene) transistors journal January 2012
Solution-printable fullerene/TiS 2 organic/inorganic hybrids for high-performance flexible n-type thermoelectrics journal January 2018
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties text January 2017
Shape- and Structure-Based Phonon Bandgap Tuning with Nanocrystal Superlattices journal July 2015
Theory of universal incoherent metallic transport text January 2014
Observation of the Dirac fluid and the breakdown of the Wiedemann-Franz law in graphene journal February 2016
Good Thermoelectrics book January 1998
Low-dimensional thermoelectric materials journal May 1999
Atomic layer deposition for spacer defined double patterning of sub-10 nm titanium dioxide features journal July 2018
Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals journal June 2009
ShengBTE: A solver of the Boltzmann transport equation for phonons journal June 2014
Simultaneous Enhancement in Electrical Conductivity and Thermopower of n-Type NiETT/PVDF Composite Films by Annealing journal July 2018
Effect of Heteroatom and Doping on the Thermoelectric Properties of Poly(3-alkylchalcogenophenes) journal October 2018
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal December 2016
Electron energy filtering by a nonplanar potential to enhance the thermoelectric power factor in bulk materials journal February 2013
NbFeSb-based p-type half-Heuslers for power generation applications journal January 2014
Organic thermoelectric materials for energy harvesting and temperature control journal August 2016
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties journal October 2008
Interconnect patterns for printed organic thermoelectric devices with large fill factors journal September 2017
First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon journal March 2015
Morphology Determines Conductivity and Seebeck Coefficient in Conjugated Polymer Blends journal February 2018
A Wearable All‐Fabric Thermoelectric Generator journal January 2019
Thermoelectric figure-of-merit of iodine-doped copolymer of phenylenevinylene with dialkoxyphenylenevinylene journal June 2007
Charge-transport model for conducting polymers journal November 2016
Compliant and stretchable thermoelectric coils for energy harvesting in miniature flexible devices. text January 2018
Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit journal February 2004
Effect of Ti substitution on the thermoelectric properties of (Zr,Hf)NiSn half-Heusler compounds journal February 2005
Potential for high thermoelectric performance in n-type Zintl compounds: a case study of Ba doped KAlSb 4 journal January 2017
Exceptional thermoelectric properties of flexible organic−inorganic hybrids with monodispersed and periodic nanophase journal September 2018
Design of a polymer thermoelectric generator using radial architecture journal February 2016
Search for new thermoelectric materials with low Lorenz number journal January 2017
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
Ultrahigh Thermoelectric Performance by Electron and Phonon Critical Scattering in Cu 2 Se 1-x I x journal September 2013
Significant Electronic Thermal Transport in the Conducting Polymer Poly(3,4-ethylenedioxythiophene) journal February 2015
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials journal May 1996
Lattice thermal transport in two-dimensional alloys and fractal heterostructures journal January 2021
On the calculation of Lorenz numbers for complex thermoelectric materials journal February 2018
Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations journal May 2013
AiiDA: Automated Interactive Infrastructure and Database for Computational Science text January 2015
Polymer morphology and interfacial charge transfer dominate over energy-dependent scattering in organic-inorganic thermoelectrics text January 2018
Temperature Dependence of the Electrical Conductivity, Hall Effect and Thermoelectric Power of SnS Single Crystals. journal October 2005
Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening journal July 2018
Bulk nanostructured thermoelectric materials: current research and future prospects journal January 2009
Coherent Phonon Heat Conduction in Superlattices journal November 2012
AiiDA: automated interactive infrastructure and database for computational science journal January 2016
Automated Search for New Thermoelectric Materials: The Case of LiZnSb journal September 2006
TE Design Lab: A virtual laboratory for thermoelectric material design journal February 2016
Polymer morphology and interfacial charge transfer dominate over energy-dependent scattering in organic-inorganic thermoelectrics journal December 2018
Material descriptors for predicting thermoelectric performance journal January 2015
Thermoelectric properties of n- type C 60 thin films and their application in organic thermovoltaic devices journal August 2011
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment journal January 2016
Near-limit flame structures at low Lewis number journal October 1990
Computationally guided discovery of thermoelectric materials journal August 2017
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies text January 2015
Highly effective Mg 2 Si 1 − x Sn x thermoelectrics journal July 2006
Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations journal March 2009
Automated Search for New Thermoelectric Materials: The Case of LiZnSb. journal December 2006
Localization and delocalization of light in photonic moiré lattices journal December 2019
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships journal April 2016
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties journal April 2018
First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon text January 2014
The Materials Data Facility: Data Services to Advance Materials Science Research journal July 2016
Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material journal January 2014
Charge carrier coherence and Hall effect in organic semiconductors journal March 2016
Theory of universal incoherent metallic transport journal December 2014
Coherent Acoustic Phonons in Colloidal Semiconductor Nanocrystal Superlattices journal December 2015
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients journal October 2018
Effect of quantum-well structures on the thermoelectric figure of merit journal May 1993
Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance journal January 2019
Anomalously low electronic thermal conductivity in metallic vanadium dioxide journal January 2017
Green's function studies of phonon transport across Si/Ge superlattices journal June 2014
Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening journal January 2015
A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials text January 2016
Simultaneous Increase in Seebeck Coefficient and Conductivity in a Doped Poly(alkylthiophene) Blend with Defined Density of States journal March 2010
Thermoelectric Performance of n‐Type Poly(Ni‐tetrathiooxalate) as a Counterpart to Poly(Ni‐ethenetetrathiolate): NiTTO versus NiETT journal March 2019
First principles phonon calculations in materials science journal November 2015
Engineered doping of organic semiconductors for enhanced thermoelectric efficiency journal May 2013
The Materials Genome Initiative: One year on journal August 2012
Crossover from incoherent to coherent phonon scattering in epitaxial oxide superlattices journal December 2013
Organic Thermoelectric Materials and Devices Based on p- and n-Type Poly(metal 1,1,2,2-ethenetetrathiolate)s journal January 2012
Electronic Processes in Non-Crystalline Materials. N. F. Mott and E. A. Davis. Oxford University Press, New York, 1971. xiv, 438 pp., illus. $24. International Series of Monographs on Physics journal June 1972
MatCloud: A high-throughput computational infrastructure for integrated management of materials simulation, data and resources journal April 2018
Advances in thermoelectric materials research: Looking back and moving forward journal September 2017
3D charge and 2D phonon transports leading to high out-of-plane ZT in n-type SnSe crystals journal May 2018
Organic synthesis in a modular robotic system driven by a chemical programming language journal November 2018
Observation of Anderson Localization in an Electron Gas journal May 1969
Phonon localization in heat conduction journal December 2018
Anderson Localization for Better Thermoelectrics? journal March 2019

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