Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening.

High-throughput (HTP) material design is an emerging field and has been proved to be powerful in the prediction of novel functional materials. In this work, an HTP effort has been carried out for thermoelectric chalcogenides with diamond-like structures on the newly established Materials Informatics Platform (MIP). Specifically, the relaxation time is evaluated by a reliable yet efficient method, which greatly improves the accuracy of HTP electrical transport calculations. The results show that all the compounds may have power factors over 10 μW/cm·K2 if fully optimized. A new series of diamond-like chalcogenides with an atomic ratio of 1:2:4 possess relatively higher electrical transport properties among all the compounds investigated. One particular compound, CdIn2Te4, and its variations have been verified experimentally with a peak ZT over 1.0. Further analysis reveals the existence of general conductive networks and the similar Pisarenko relations under the same anion sublattice, and the transport distribution function is found to be a good indicator for the power factors for the compounds investigated. This work demonstrates a successful case study in HTP material screening.

• Publication year

  2018

• Venue

  Journal of the American Chemical Society

• Publication date

  2018-08-08

• Fields of study

  Chemistry, Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1021/jacs.8b04704PMID 30086638
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Low-temperature thermoelectric properties of Pb doped Cu2SnSe3

  2017cited by this paper
• Thermoelectric properties of defect chalcopyrites

  2017cited by this paper
• Optoelectronic behavioral study of defect-chalcopyrite semiconductors XGa2Te4 (X = Zn, Cd)

  2017cited by this paper
• Effective mass and Fermi surface complexity factor from ab initio band structure calculations

  2017cited by this paper
• Entropy as a Gene‐Like Performance Indicator Promoting Thermoelectric Materials

  2017cited by this paper
• On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

  2016cited by this paper
• Enhanced thermoelectric properties of earth-abundant Cu2SnS3 via In doping effect

  2016cited by this paper
• Thermoelectric properties of chalcogenide based Cu 2 + xZnSn 1-xSe 4

  2016cited by this paper
• Theoretical Study on the Relationship Between Crystal Chemistry and Properties of Quaternary Y-Si-O-N Oxynitrides

  2016cited by this paper
• LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

  2016cited by this paper
• Progressive Regulation of Electrical and Thermal Transport Properties to High‐Performance CuInTe2 Thermoelectric Materials

  2016cited by this paper
• Strongly Constrained and Appropriately Normed Semilocal Density Functional.

  2015cited by this paper
• Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

  2015cited by this paper
• The effect of Cu addition on the thermoelectric properties of Cu2CdGeSe4

  2015cited by this paper
• Thermoelectric Properties of Cu2HgSnSe4-Cu2HgSnTe4 Solid Solution

  2014cited by this paper
• High‐Performance Pseudocubic Thermoelectric Materials from Non‐cubic Chalcopyrite Compounds

  2014cited by this paper
• First-principle calculations of the electronic, elastic and thermoelectric properties of Ag doped CuGaTe2

  2014cited by this paper
• Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach.

  2014cited by this paper
• Crystal structure and thermoelectric properties of Cu2Cd1−xZnxSnSe4 solid solutions

  2014cited by this paper
• Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

  2014cited by this paper
• High Thermoelectric Performance in Non‐Toxic Earth‐Abundant Copper Sulfide

  2014cited by this paper
• Enhanced Thermoelectric Performance of Cu2CdSnSe4 by Mn Doping: Experimental and First Principles Studies

  2014cited by this paper
• Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids

  2013cited by this paper
• First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation.

  2012cited by this paper
• Copper ion liquid-like thermoelectrics.

  2012cited by this paper
• AFLOW: An automatic framework for high-throughput materials discovery

  2012cited by this paper
• Band Engineering of Thermoelectric Materials

  2012cited by this paper
• High-temperature thermoelectric properties of Cu1–xInTe2 with a chalcopyrite structure

  2012cited by this paper
• Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure.

  2012cited by this paper
• Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets.

  2011cited by this paper
• Synthesis and thermal conductivities of ZnIn2Te4 and CdIn2Te4 with defect-chalcopyrite structure

  2011cited by this paper
• Multiple-filled skutterudites: high thermoelectric figure of merit through separately optimizing electrical and thermal transports.

  2011cited by this paper
• Thermoelectric properties of Ag1−xGaTe2 with chalcopyrite structure

  2011cited by this paper
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions

  2010cited by this paper
• Cu-Se Bond Network and Thermoelectric Compounds with Complex Diamondlike Structure

  2010cited by this paper
• Bulk nanostructured thermoelectric materials: current research and future prospects

  2009cited by this paper
• Electrical Transport Properties of Filled CoSb3 Skutterudites: A Theoretical Study

  2009cited by this paper
• High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys

  2008cited by this paper
• Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States

  2008cited by this paper
• Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

  2008cited by this paper
• BoltzTraP. A code for calculating band-structure dependent quantities

  2006cited by this paper
• Thermoelectric materials. Smaller is cooler.

  2002cited by this paper
• Electronic properties of liquid Tl2Te, Tl2Se, Ag2Te, Cu2Te, and Cu2Se alloys

  2002cited by this paper
• Smaller Is Cooler

  2002cited by this paper
• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

  1996cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Some critical issues on growth of high quality Si and SiGe films using a solid-source molecular beam epitaxy system

  1995cited by this paper
• Projector augmented-wave method.

  1994cited by this paper
• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

  1993cited by this paper

• El Agente S\'olido: A New Age(nt) for Solid State Simulations

  2026cites this paper
• Local Bond Engineering in LiMBO 4 (M = Si, Ge): Synergistic Negative Grüneisen Parameter and Bond Stiffening for Reduced Thermal Expansion

  2026cites this paper
• Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications.

  2026cites this paper
• Toward Efficient and Accurate Prediction of Phonon‐Limited Carrier Mobility by First Principles

  2025cites this paper
• Screening of CMAS corrosion-resistant RE2SiO5 for environmental barrier coating application by a high-throughput multilayer stacking method

  2025cites this paper
• Automated Extraction of Material Properties using LLM-based AI Agents

  2025cites this paper
• Interfacial State Modulation toward High-Performance n-Type Bi2Te2.7Se0.3 Thermoelectric Material.

  2025cites this paper
• Machine learning-guided design of high-performance Mg-based thermoelectrics: insights into thermal expansion effects.

  2025cites this paper
• Syntheses, Crystal Structures, and Electronic Structures of New Barium Fluoromolybdates

  2025cites this paper
• Thermoelectric Properties of Bi-Added Nb0.83CoSb with Induced Conductive Network and Co Off-Centering

  2025cites this paper
• Decoding unique electronic and phononic features in Janus systems beneficial for thermoelectricity

  2025cites this paper
• Exploring the optoelectronic, elastic, and transport properties of XSbTe3 (X = Dy, Sm) for next-generation energy materials: A first-principles study

  2025cites this paper
• The New Cubic Argyrodites: Ag4M0.5S2Te (M = Sn and Ge) with Ultralow Thermal Conductivity

  2025cites this paper
• Advances in theory and computational methods for next-generation thermoelectric materials

  2025cites this paper
• Ag Vacancies as “Killer-Defects” in CaAgSb Thermoelectrics

  2025cites this paper
• Exploring the physical properties of the new MoX6 (X = Cl or Br) materials.

  2025cites this paper
• Intrinsically low lattice thermal conductivity and multivalley band structure induced promising high thermoelectric performance in Pb3Bi2S6

  2025cites this paper
• Computational study of the lattice type, band structure, and thermoelectric properties of LiSbX2 (X = S, Se, Te)

  2025cites this paper
• High-throughput screening of the transport behavior of tetragonal perovskites.

  2024cites this paper
• Transverse thermoelectric materials: Recent advances and challenges

  2024cites this paper
• Large Language Model-Driven Database for Thermoelectric Materials

  2024cites this paper
• Ultrahigh seebeck coefficient and thermoelectric power factor in semimetal WTe2

  2024cites this paper
• Entropy stabilized Heusler alloys for Thermoelectric Applications

  2024cites this paper
• Full-shell d-orbitals of interstitial Ni and anomalous electrical transport in Ni-based half-Heusler thermoelectric semiconductors

  2024cites this paper
• Sampling Latent Material-Property Information From LLM-Derived Embedding Representations

  2024cites this paper
• The A-Ni chemical bond in AIIINiSb (AIII=Sc, Y, Er) half-Heusler materials triggers the formation of anomalous vacancy defects

  2024cites this paper
• Kesterite Films Processed with Organic Solvents: Unveiling the Impact of Carbon‐Rich Fine‐Grain‐Layer Formation on Solar‐Cell Performance

  2024cites this paper
• Screening of half-Heuslers with temperature-induced band convergence and enhanced thermoelectric properties

  2024cites this paper
• TTEP: A code for efficient calculation of the thermal transport from constant electron-phonon coupling approximation

  2024cites this paper
• Tailoring Interfacial States for Improved n-Type Bismuth Telluride Thermoelectrics

  2024cites this paper
• Corrosion behavior of passivation layer Cr2O3 of uncoated stainless steel under the anodic and cathodic conditions: A first-principles study

  2024cites this paper
• Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials

  2024cites this paper
• Annotating Materials Science Text: A Semi-automated Approach for Crafting Outputs with Gemini Pro

  2024cites this paper
• High-throughput discovery of metal oxides with high thermoelectric performance via interpretable feature engineering on small data

  2024cites this paper
• Diverse carrier mobilities in halide perovskites: the role of conductive network and ionized impurity scattering

  2024cites this paper
• High-throughput thermoelectric materials screening by deep convolutional neural network with fused orbital field matrix and composition descriptors

  2024cites this paper
• Low thermal conductivity in a new mixed metal telluride Mn1.8(1)In0.8(1)Si2Te6.

  2024cites this paper
• The MatHub‐3d first‐principles repository and the applications on thermoelectrics

  2024cites this paper
• Machine learning based feature engineering for thermoelectric materials by design

  2024cites this paper
• High‐Throughput Strategies in the Discovery of Thermoelectric Materials

  2024cites this paper
• Investigating the novel thermoelectric properties of magnesium, calcium, and barium divanadate oxides (XV_2O_6 where X = Mg, Ca, and Ba) for waste heat recovery applications in energy harvesting devices

  2024cites this paper
• Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

  2023cites this paper
• Anharmonicity and weak bonding-driven extraordinary thermoelectric performance in wrinkled SnSe monolayer with low lattice thermal conductivity

  2023cites this paper
• High-Throughput Computational Design of 2D Ternary Chalcogenides for Sustainable Energy.

  2023cites this paper
• ScFeSb3S7: Synthesis and characterization of a new mixed-metal sulfide

  2023cites this paper
• High-throughput deformation potential and electrical transport calculations

  2023cites this paper
• Recent advances, challenges, and perspective of copper‐based liquid‐like thermoelectric chalcogenides: A review

  2023cites this paper
• Advances in data‐assisted high‐throughput computations for material design

  2023cites this paper
• Discovery of Unconventional Proton‐Conducting Inorganic Solids via Defect‐Chemistry‐Trained, Interpretable Machine Learning

  2023cites this paper
• Transport Properties of Cd- and Ni-Doped CuIn(S,Se,Te)2-Based Semiconductors

  2023cites this paper
• β−SrZrS3 : A superior intermediate temperature thermoelectric through complex band geometry and ultralow lattice thermal conductivity

  2023cites this paper
• Using orbital sensitivity analysis to pinpoint the role of orbital interactions in thermoelectric power factor

  2023cites this paper
• Strategies to enhance the performance of thermoelectric materials: A review

  2023cites this paper
• Electronic transport computation in thermoelectric materials: from ab initio scattering rates to nanostructures

  2023cites this paper
• Copper-Based Diamond-like Thermoelectric Compounds: Looking Back and Stepping Forward

  2023cites this paper
• The peculiar potential of transition metal dichalcogenides for thermoelectric applications: A perspective on future computational research

  2023cites this paper
• A rule-free workflow for the automated generation of databases from scientific literature

  2023cites this paper
• MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

  2023cites this paper
• A Quantum-Chemical Bonding Database for Solid-State Materials

  2023cites this paper
• Data-Driven Discovery of Graphene-Based Dual-Atom Catalysts for Hydrogen Evolution Reaction with Graph Neural Network and DFT Calculations.

  2023cites this paper
• Remarkable electron and phonon transports in low-cost SnS: A new promising thermoelectric material

  2022cites this paper
• Large Transverse and Longitudinal Magneto‐Thermoelectric Effect in Polycrystalline Nodal‐Line Semimetal Mg3Bi2

  2022cites this paper
• Application of Materials Genome Methods in Thermoelectrics

  2022cites this paper
• High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors.

  2022cites this paper
• Unsupervised machine learning for discovery of promising half-Heusler thermoelectric materials

  2022cites this paper
• Detection Method of Compound Chemical Material Hole Based on Deep Learning Image

  2022cites this paper
• Remarkable Thermoelectric Performance in K2CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity

  2022cites this paper
• Enhanced thermoelectric performance in Sb–Br codoped Bi2Se3 with complex electronic structure and chemical bond softening

  2022cites this paper
• High-Throughput Screening for Thermoelectric Semiconductors with Desired Conduction Types by Energy Positions of Band Edges.

  2022cites this paper
• Ag rearrangement induced metal-insulator phase transition in thermoelectric MgAgSb

  2022cites this paper
• A First-Principles Study on the Structural and Carrier Transport Properties of Inorganic Perovskite CsPbI3 under Pressure

  2022cites this paper
• Perspective of the electron–phonon interaction on the electrical transport in thermoelectric/electronic materials

  2022cites this paper
• Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds: Cd2Cu3In3Te8 as an example

  2022cites this paper
• Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions

  2022cites this paper
• Designing Rashba systems for high thermoelectric performance based on the van der Waals heterostructure

  2022cites this paper
• Bandgap Prediction on Small Thermoelectric Material Dataset via Instance-Based Transfer Learning

  2022cites this paper
• High-throughput screening of room temperature active Peltier cooling materials in Heusler compounds

  2022cites this paper
• Functional-Unit-Based Material Design: Ultralow Thermal Conductivity in Thermoelectrics with Linear Triatomic Resonant Bonds.

  2022cites this paper
• Off‐Stoichiometry Quaternary Heusler‐Like Semiconductors with Magnetism and Disorder

  2022cites this paper
• Predicting thermoelectric transport properties from composition with attention-based deep learning

  2022cites this paper
• The coexistence of superior intrinsic piezoelectricity and thermoelectricity in two-dimensional Janus α-TeSSe.

  2021cites this paper
• Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings

  2021cites this paper
• Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning

  2021influential citation
• Discovery of High Performance Thermoelectric Chalcogenides Through First-Principles High-Throughput Screening

  2021cites this paper
• Electronic conductivity of two-dimensional VS2 monolayers: A first principles study

  2021cites this paper
• The thermoeletric performance of nanoporous SnSe assembled by hollow cage cluster

  2021cites this paper
• Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function

  2021cites this paper
• TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation

  2021cites this paper
• Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

  2021cites this paper
• Temperature‐dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3

  2021cites this paper
• Progress in the Research on Promising High-Performance Thermoelectric Materials

  2021cites this paper
• Novel thermoelectric performance of 2D 1T- Se2Te and SeTe2 with ultralow lattice thermal conductivity but high carrier mobility

  2021cites this paper
• Machine learning prediction of the optimal carrier concentration and band gap of quaternary thermoelectric materials via element feature descriptors

  2021cites this paper
• Defect engineering in thermoelectric materials: what have we learned?

  2021cites this paper
• Stabilized cubic phase BiAgSe2−xSx with excellent thermoelectric properties via phase boundary engineering

  2021cites this paper
• The variation of intrinsic defects in XTe (X = Ge, Sn, and Pb) induced by the energy positions of valence band maxima

  2021cites this paper
• Tunable Threshold Voltage of ZnTe-Based Ovonic Switching Devices via Isovalent Cation Exchange

  2021cites this paper
• Thermally insulative thermoelectric argyrodites

  2021cites this paper
• The multi-dimensional approach to synergistically improve the performance of inorganic thermoelectric materials: A critical review

  2021cites this paper
• Low Thermal Conductivity: Fundamentals and Theoretical Aspects in Thermoelectric Applications

  2021cites this paper