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RESEARCH PAPER · Annalen der Physik · 2019

Emerging Theory, Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric Performance

Yulou Ouyang, Zhongwei Zhang, Dengfeng Li, Jie Chen, Gang Zhang

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Emerging Theory, Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric PerformanceOriginalThermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations36Thermal Conductivity of Amorphous Materials323Tuning the Electrical and Thermoelectric Properties of N Ion Implanted SrTiO3 Thin Films and Their Conduction Mechanisms49Overview on thermoactive materials, simulations and applications9Application of fuzzy learning in the research of binary alloys: Revisit and validation7RETRACTED: Thermal transport across graphene-mediated multilayer tungsten nanostructures2Machine Learning Approaches for Thermoelectric Materials Research231Neural network representation and optimization of thermoelectric states of multiple interacting quantum dots4Unique topological nodal line states and associated exceptional thermoelectric power factor platform in Nb 3 GeTe 6 monolayer and bulk26Energy Applications of Magnetocaloric Materials540α-Ag2S: A Ductile Thermoelectric Material with High ZT88Remarkable thermal rectification in pristine and symmetric monolayer graphene enabled by asymmetric thermal contact63Two-dimensional heterostructures for photocatalytic water splitting: a review of recent progress51Remarkable intrinsic ZT in the 2D PtX2(X = O, S, Se, Te) monolayers at room temperature52Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures61Three-Fold Enhancement of In-Plane Thermal Conductivity of Borophene through Metallic Atom Intercalation51Tuning thermal transport via phonon localization in nanostructures*7Phononic Thermal Transport in Yttrium Hydrides Allotropes5Accuracy of Machine Learning Potential for Predictions of Multiple-Target Physical Properties*53Thermo-mechanical correlation in two-dimensional materials78Ferromagnetic Silicene Superlattice Based Thermoelectric Flexible Renewable Energy Generator Device6Machine learning approach for the prediction and optimization of thermal transport properties71Total-transmission and total-reflection of individual phonons in phononic crystal nanostructures44Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach2Thermoelectric properties of efficient thermoelectric materials on the basis of bismuth and antimony chalcogenides for multisection thermoelements23Tuning the electronic and optical properties of CuCl with different layers using DFT calculations11Thermoelectric Properties of Arsenic Triphosphide (AsP3) Monolayer: A First-Principles Study6A perspective on the hydrodynamic phonon transport in two-dimensional materials43Novel thermoelectric performance of 2D 1T- Se 2 Te and SeTe 2 with ultralow lattice thermal conductivity but high carrier mobility25Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials8Two-dimensional phosphorus polymorph possessing both wide band gap and strong anisotropy1Universal effective medium theory to predict the thermal conductivity in nanostructured materials13Ultra-low lattice thermal conductivity and promising thermoelectric figure of merit in borophene via chlorination53A Study of Thermoelectric Performance of TlGaSe2 Layered Dichalcogenides from First‐Principles Calculations: Vacancy Defects Modeling and Engineering9Core–shell nanostructures for better thermoelectrics30Thermoelectric performance of tetragonal silicon allotrope tP36-Si from first-principles study5Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers82D GeP 3 and blue P: promising thermoelectric materials for room- and high-temperature applications4Molecular dynamics study of thermal conductivity of carbon nanotubes and silicon carbide nanotubes5Novel insights into lattice thermal transport in nanocrystalline Mg 3 Sb 2 from first principles: the crucial role of higher-order phonon scattering13Preparation and thermoelectric properties of layered Bi1–xSbxSe nanocrystalline films2Tunneling transport of 2D anisotropic XC (X = P, As, Sb, Bi) with a direct band gap and high mobility: a DFT coupled with NEGF study4Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential155Enhancement of the lattice thermal conductivity of two-dimensional functionalized MXenes by inversion symmetry breaking39Sustainability and Circular Economy Perspectives of Materials for Thermoelectric Modules29Thermal transport properties of hexagonal monolayer group-III nitride nanoribbons0Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids13Comprehensive Insights into Synthesis, Structural Features, and Thermoelectric Properties of High-Performance Inorganic Chalcogenide Nanomaterials for Conversion of Waste Heat to Electricity50Contacts to Thermoelectric Materials Obtained by Chemical and Electrochemical Deposition of Ni and Co11How Hydrodynamic Phonon Transport Determines the Convergence of Thermal Conductivity in Two-Dimensional Materials19Thermal Conductivity and Thermal Rectification in Various Sequences of Monolayer Hexagonal Boron Nitride/Aluminum Nitride Superlattice Nanoribbons0Emerging theory and phenomena in thermal conduction: A selective review72Tuning of Thermoelectric performance of CrSe2 material using dimension engineering19Transport characteristics and lattice dynamics with phonon topology accentuation in layered CuTlX (X: S, Se)4Thermal transport properties of IrSbSe1Thermal Transport and Thermoelectric Properties of Rb2PdX6 (X=Cl, Br) from First‐principles Study5The thermoelectric properties of XTe (X = Ge, Sn and Pb) monolayers from first-principles calculations8Insights into interfacial thermal conductance in Bi2Te3-based systems for thermoelectrics19Understanding the origins of low lattice thermal conductivity in a novel two-dimensional monolayer NaCuS for achieving medium-temperature thermoelectric applications11Exploiting the fraternal twin nature of thermoelectrics and topological insulators in Zintl phases as a tool for engineering new efficient thermoelectric generators26EXPLORING THERMAL TRANSPORT IN ELECTROCHEMICAL ENERGY STORAGE SYSTEMS UTILIZING TWO-DIMENSIONAL MATERIALS: PROSPECTS AND HURDLES2Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer35Roadmap on energy harvesting materials118Smart fire-safety cotton fabric with fire-warning capability via dual working mechanisms26Carbon honeycomb structure with high axial thermal transport and strong robustness33Nanostructured Thermoelectric Films Synthesised by Spark Ablation and Their Oxidation Behaviour7XMoSiN 2 (X = S, Se, Te): A novel 2D Janus semiconductor with ultra-high carrier mobility and excellent thermoelectric performance19Electronic transport and thermoelectricity in the selenospinel Cu6−xFe4+xSn12Se322Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications16The Electronic and Thermoelectric Transport Properties of Zintl Pnictides2Modulating the thermoelectric transport properties of the novel material Er2Te3 via strain4A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn 2 N 48Control of spin on ferromagnetism and thermoelectric properties of K 2 GeMnX 6 (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications64Excellent thermoelectric performance in alkali metal phosphides M 3 P (M = Na and K) with phonon-glass electron-crystal like behaviour1Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance72Regulating interfacial thermal conductance with commensurate–incommensurate transitions at atomic-scale silicon/silicon interfaces5Revealing large room-temperature Nernst coefficients in 2D materials by first-principles modeling2Strong electron–phonon coupling and high lattice thermal conductivity in half-Heusler thermoelectric materials11The Seebeck Coefficient of Superionic Conductors: A View from the Bond Fluctuation Model1Theoretical insights into the thermoelectric transport performance of the MoP 2 Ga 2 S 2 monolayer4Thermoelectric Modules: Applications and Opportunities in Building Environments for Sustainable Energy Generation: From Biomass, Municipal Waste, and Other Sources16Thermoelectric properties of Co doped TiNiCoxSn alloys fabricated by melt spinning5DENSITY FUNCTIONAL THEORY-BASED QUANTUM COMPUTATIONAL STRAIN ENGINEERING OF ELECTRONIC AND THERMOELECTRIC PROPERTIES OF AsXY (X=S, Se and Y=Cl, Br, I) MONOLAYER6Improved thermoelectric properties of spark plasma sintered B4C with SiC-segregated network structures10Layered 2D MoSe2(1–x)Te2x Alloys: Promising Thermoelectric Material with Tunable Thermal and Electrical Transport8Enhanced thermoelectric and mechanical properties of Bi 0.5 Sb 1.5 Te 3 alloy with dispersed yttrium oxide ceramic nanoparticles18Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional Ga2O2: A comprehensive first-principles study10Synergistic regulation of sulfur-group elements doping and strain on the thermoelectric performance of innovative material Er2Te31Realization of the Tunable Multivalley System in a GeSe Monolayer by Atomic Substitution5Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons2Non-monotonic variation of the thermoelectric efficiency with modulation mismatch in width-modulated nanowaveguides0Modulating phonon transport in bilayer black phosphorus: Unraveling the interplay of strain and interlayer quasicovalent bonds15Topological Phonons and Thermoelectric Conversion in Crystalline Materials70Bismuth Telluride Supported Sub-1 nm Polyoxometalate Cluster for High-Efficiency Thermoelectric Energy Conversion17Prediction of the Structural, Mechanical, and Physical Properties of GaC: As a Potential Third-Generation Semiconductor Material52Computational Insight into the Physical Properties of Bulk MP (M = Li, Na, K) for Energy Applications6Phonon and Thermal Properties of Silicon Carbide: A Comparison of Empirical and Machine Learning Potentials3Enhanced photoluminescence and structural properties of Zn-doped anatase TiO2 nanoparticles9A DFT Study of Optoelectronic and Photo-catalytic Properties in 2D Copper and Silver Halides Through Strain Engineering5Low thermal conductivity and promising thermoelectric performance induced by resonant bonding in a two-dimensional lead-tin-selenide ordered alloy15Charge and thermal transport properties of undoped and doped T l + ( I n 3 + X 2 2 − ) − ternary dichalcogenides with a reduced dimensionality: perfect candidates for thermoelectric applications in the mid-temperature region5Novel layered As 2 Ge with a pentagonal structure for potential thermoelectrics1Observation of competing magnetic phases, mechanical stability, electronic structure, magnetism, and remarkable thermoelectric aspects of Ba 2 GdRuO 615Spontaneous polarization, n-type half-metallicity, low lattice thermal conductivity, and high structure stabilities in F@O-doped PbTiO 30Electronic and magnetic phase transitions, optimized MAE/ T C , and high thermoelectric response in Y 2 NiIrO 6 : Strain effects14Origin of superdiffusive thermal transport in one-dimensional van der Waals atomic chains10Insights into the thermodynamic, optoelectronic, and thermoelectric properties of ternary transition metal chalcogenides BiIrQ (Q = S, Se, Te) for next-generation optoelectronic and energy harvesting technologies: A DFT and AIMD study11GGA +U+ mBJ amended electronic structure, multiferroicity, and thermoelectric response in Bi@Pb-doped PbTiO 3 : Strain engineering0Comprehensive review on thermoelectric materials principles, synthesis, Nanostructuring and advance applications20Broadband Phonon Resonance Spectrum in Host–Guest Resonator Arrays via Nonlocal Coupling4Porous materials: The next frontier in energy technologies127Study of the Stability of Properties of Low-Temperature Nanostructured Thermoelectric Materials Based on BiTeSe and BiSbTe0Thermoelectric Performance of CrSSe and CrSeTe Janus Monolayers0Effect of superlattice period length on thermoelectric performance: A case study of monolayer CrS2, CrSe2, and CrS2/CrSe2 lateral superlattice2Temperature-invariant thermal conductivity induced by anomalous coherent phonon and strong four-phonon anharmonicity in quasi-1D GaSeI0

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  1. Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

    Nanomaterials · 2019-04-11

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  2. Thermal Conductivity of Amorphous Materials

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  3. Tuning the Electrical and Thermoelectric Properties of N Ion Implanted SrTiO3 Thin Films and Their Conduction Mechanisms

    Scientific Reports · 2019-10-09

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  4. Overview on thermoactive materials, simulations and applications

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  5. Application of fuzzy learning in the research of binary alloys: Revisit and validation

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  6. RETRACTED: Thermal transport across graphene-mediated multilayer tungsten nanostructures

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  7. Machine Learning Approaches for Thermoelectric Materials Research

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  8. Neural network representation and optimization of thermoelectric states of multiple interacting quantum dots

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  9. Unique topological nodal line states and associated exceptional thermoelectric power factor platform in Nb 3 GeTe 6 monolayer and bulk

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  10. Energy Applications of Magnetocaloric Materials

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  11. α-Ag2S: A Ductile Thermoelectric Material with High ZT

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  12. Remarkable thermal rectification in pristine and symmetric monolayer graphene enabled by asymmetric thermal contact

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  13. Two-dimensional heterostructures for photocatalytic water splitting: a review of recent progress

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  14. Remarkable intrinsic ZT in the 2D PtX2(X = O, S, Se, Te) monolayers at room temperature

    Applied Surface Science · 2020-08-07

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  15. Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures

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  16. Three-Fold Enhancement of In-Plane Thermal Conductivity of Borophene through Metallic Atom Intercalation

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  17. Tuning thermal transport via phonon localization in nanostructures*

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  18. Phononic Thermal Transport in Yttrium Hydrides Allotropes

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  19. Accuracy of Machine Learning Potential for Predictions of Multiple-Target Physical Properties*

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  20. Thermo-mechanical correlation in two-dimensional materials

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  21. Ferromagnetic Silicene Superlattice Based Thermoelectric Flexible Renewable Energy Generator Device

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  22. Machine learning approach for the prediction and optimization of thermal transport properties

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  23. Total-transmission and total-reflection of individual phonons in phononic crystal nanostructures

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  24. Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi2OSe2 by Global Structure Search Approach

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  25. Thermoelectric properties of efficient thermoelectric materials on the basis of bismuth and antimony chalcogenides for multisection thermoelements

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  29. Novel thermoelectric performance of 2D 1T- Se 2 Te and SeTe 2 with ultralow lattice thermal conductivity but high carrier mobility

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  35. Core–shell nanostructures for better thermoelectrics

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  36. Thermoelectric performance of tetragonal silicon allotrope tP36-Si from first-principles study

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  37. Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

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  38. 2D GeP 3 and blue P: promising thermoelectric materials for room- and high-temperature applications

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  39. Molecular dynamics study of thermal conductivity of carbon nanotubes and silicon carbide nanotubes

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  40. Novel insights into lattice thermal transport in nanocrystalline Mg 3 Sb 2 from first principles: the crucial role of higher-order phonon scattering

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  41. Preparation and thermoelectric properties of layered Bi1–xSbxSe nanocrystalline films

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  42. Tunneling transport of 2D anisotropic XC (X = P, As, Sb, Bi) with a direct band gap and high mobility: a DFT coupled with NEGF study

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  43. Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential

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  44. Enhancement of the lattice thermal conductivity of two-dimensional functionalized MXenes by inversion symmetry breaking

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  45. Sustainability and Circular Economy Perspectives of Materials for Thermoelectric Modules

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  46. Thermal transport properties of hexagonal monolayer group-III nitride nanoribbons

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  47. Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids

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  48. Comprehensive Insights into Synthesis, Structural Features, and Thermoelectric Properties of High-Performance Inorganic Chalcogenide Nanomaterials for Conversion of Waste Heat to Electricity

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  49. Contacts to Thermoelectric Materials Obtained by Chemical and Electrochemical Deposition of Ni and Co

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  50. How Hydrodynamic Phonon Transport Determines the Convergence of Thermal Conductivity in Two-Dimensional Materials

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