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RESEARCH PAPER · Journal of the American Chemical Society · 2020

α-CsCu5Se3: Discovery of a Low-Cost Bulk Selenide with High Thermoelectric Performance

Ni Ma, Yanyan Li, Ling Chen, Li‐Ming Wu

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α-CsCu5Se3: Discovery of a Low-Cost Bulk Selenide with High Thermoelectric PerformanceOriginalEstimation of the potential performance in p-type SnSe crystals through evaluating weighted mobility and effective mass89Bi8Se7: Delocalized Interlayer π-Bond Interactions Enhancing Carrier Mobility and Thermoelectric Performance near Room Temperature37Advanced Thermoelectric Design: From Materials and Structures to Devices2519Modeling the ternary chalcogenide Na 2 MoSe 4 from first-principles1β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application13Investigation of the second-order nonlinear optical property of Sr6Sb6S173Using materials quality factor BΔΕ∗ for design of thermoelectric materials with multiple bands12Non-Interpenetrated Metal-Chalcogenide Cluster-Based Frameworks Assembled by Small-Sized Penta-Supertetrahedral Clusters6Ultralow thermal conductivity and improved ZT of CuInTe2 by high-entropy structure design51Enhanced Thermoelectric Performance of LiZnSb-Alloyed CaZn0.4Ag0.2Sb by Band Engineering15Near-Infrared-Active Copper Molybdenum Sulfide Nanocubes for Phonon-Mediated Clearance of Alzheimer’s β-Amyloid Aggregates28High Entropy Semiconductor AgMnGeSbTe 4 with Desirable Thermoelectric Performance99Microscopic origin of the high thermoelectric figure of merit of n -doped SnSe11Mixed-Valence CsCu4Se3: Large Phonon Anharmonicity Driven by the Hierarchy of the Rigid [(Cu+)4(Se2–)2](Se–) Double Anti-CaF2 Layer and the Soft Cs+ Sublattice43Pressure and doping effects on the structural stability of thermoelectric BaAg2Te21Effects of sintering temperature on thermoelectric figure of merit of trace Al 2 O 3 doped n-type ZnO nanocomposites6Epitaxial coordination assembly of a semi-conductive silver-chalcogenide layer-based MOF8Recent Advances in Energy Harvesting from Waste Heat Using Emergent Thermoelectric Materials27Superior thermoelectric properties of ternary chalcogenides CsAg 5 Q 3 (Q = Te, Se) predicted using first-principles calculations11Layered thermoelectric materials: Structure, bonding, and performance mechanisms79Non‐Linear Optical Properties of the (RE)3CuGeS7 Family of Compounds16Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity22Out-of-plane thermoelectric performance for p -doped GeSe9Ag9GaSe6: high-pressure-induced Ag migration causes thermoelectric performance irreproducibility and elimination of such instability32Atomic layer deposition of ZnO layers on Bi2Te3 powders: Comparison of gas fluidization and rotary reactors13Enhanced thermoelectric performance of p-type Bi2Te3-based materials by suppressing bipolar thermal conductivity31Superconductivity and topological properties in the kagome metals CsM3Te5 ( M =Ti, Zr, Hf): A first-principles investigation24Ba3.5Cu7.55In1.15Se9: A Wide-Bandgap Copper Indium Selenide Reveals Strong Luminescence and Third-Harmonic Generation1Enhanced Thermoelectric Performance and Low Thermal Conductivity in Cu2GeTe3 with Identified Localized Symmetry Breakdown5Topological and superconducting properties in bilayer kagome metals YT6Sn6 ( T =V, Nb, Ta)14In-doping induced resonant level and thermoelectric performance enhancement in n-type GeBi2Te4 single crystals with intrinsically low lattice thermal conductivity25Ultra-low lattice thermal conductivity and high figure-of -merit in Cl and K co-dopped Bi2Se3 prepared by KCl flux11Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics5Overdamped Phonon Diffusion and Nontrivial Electronic Structure Leading to a High Thermoelectric Figure of Merit in KCu 5 Se 355Microscopic mechanisms of glasslike lattice thermal conductivity in tetragonal α−CsCu5Se332Functional Alkali Metal-Based Ternary Chalcogenides: Design, Properties, and Opportunities50Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study10Rare three-valence-band convergence leading to ultrahigh thermoelectric performance in all-scale hierarchical cubic SnTe87New Nanofibrous Structured CsAg5Te3 Exhibiting Ultralow Thermal Conductivity and High Figure of Merit3Thermoelectric Transport of a Novel Zr‐Based Half‐Heusler High‐Entropy Alloy11Improved Thermoelectric Performance of p-Type PbTe by Entropy Engineering and Temperature-Dependent Precipitates17“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80Ba 15 Zr 14 Te 42 : a new complex ternary telluride structure with low thermal conductivity0Ba 4 FeCuS 6 : a new mixed metal sulfide with a pseudo-zero-dimensional structure containing rare CuS 3 units0Chemically Transformed Ag2Te Nanowires on Polyvinylidene Fluoride Membrane For Flexible Thermoelectric Applications7Chemically Transformed Ag2Te Nanowires on Polyvinylidene Fluoride Membrane For Flexible Thermoelectric Applications22Multilayer Approach for Ultralow Lattice Thermal Conductivity in Low-Dimensional Solids14Comparative Analysis of the Crystal Structures and Physical Properties of the Complex Group 14 Selenides Sr8Ge4Se17 and Ba8Sn4Se172Pushing thermal conductivity to its lower limit in crystals with simple structures51Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S323Surface evolution of thermoelectric material KCu4Se3 explored by scanning tunneling microscopy0Anomalous lattice thermal conductivity of quasi-one-dimensional palladium thiophosphate A 2 PdP S 4 I ( A = K , Rb, Cs)14Strong low-energy rattling modes enabled liquid-like ultralow thermal conductivity in a well-ordered solid42Hierarchical characterization of thermoelectric performance in copper-based chalcogenide CsCu3S2: Unveiling the role of anharmonic lattice dynamics14Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics14Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics4Layered NaBa2M3Q3(Q2) (M = Cu or Ag; Q = S or Se) Chalcogenides and Local Ordering in Their Mixed-Anion Compositions7Influence of Subvalent Twin-Rattler for High n -Type Thermoelectric Performance in Bi 13 S 18 Br 2 Chalcohalide26Rational Pathways to Ordered Multianion Chalcogenides Using Retrosynthetic Crystal Chemistry16Long‐Range Anion Correlations Mediating Dynamic Anharmonicity and Contributing to Glassy Thermal Conductivity in Well‐Ordered K2Ag4Se312Isovalent cation substitution drives structural transformation and infrared nonlinear optical activity in Eu-based chalcogenides11Structural evolution and bonding features of electron deficient copper chalcogenides3Interlayer thermal transport and glasslike behavior in crystalline CsCu 4 Se 317Ligand-Assisted Colloidal Synthesis of Alkali Metal-Based Ternary Chalcogenide: Nanostructuring and Phase Control in Na–Cu–S System11New Thermoelectricity Utilization System Based on Aqueous Organic Redox Flow Battery Involving the Tripyridinium–Triazine Radicals0Enhancement of thermoelectric performance of the transition metal dichalcogenides materials by a specific pressure6Lattice Overdamping Induced Anisotropy Decoupling of Phonon and Carrier Transports in Quasi‐1D KCu 7 S 4 Textured Materials10Impact of lattice distortions and overdamped vibrations on the structural properties and thermal transport of strongly anharmonic AgSnSbTe 3 crystals17Conduction Band Convergence and Modular Nanostructures: Driving High Thermoelectric Performance in n ‐Type PbSe12Conduction Band Convergence and Modular Nanostructures: Driving High Thermoelectric Performance in n ‐Type PbSe0Mechanisms and design principles for optimizing lattice thermal conductivity in chalcogenides: A comprehensive review7Prediction of Cu-alloyed perovskites with strict 3D octahedral structure for solar cells3Toward Efficient Thermoelectric Materials and Devices: Advances, Challenges, and Opportunities259Temperature-induced structural phase transitions in inorganic compounds: symmetry and information-entropy analysis1Thermodynamic stability of ABX2-type ternary chalcogenides from machine learning0Anharmonic Phonon Dynamics and the Origin of Ultralow Lattice Thermal Conductivity in CuBiI 4 : Implications for Thermoelectric Applications1Multiple Valleys and Band Nesting Driven by Weak p‐d Orbital Hybridization for Excellent Thermoelectric Performance in Low‐Symmetry Cu 2 HfTe 34First-principles study of CsHS and LiHS ternary materials for hydrogen storage and optoelectronic applications2Layered Alkali-Copper Selenides: Deciphering Thermoelectric Properties and Reaction Pathways for Nanostructuring β-CsCu 5 Se 31Crystal Growth of Quaternary RE 2 EuSi 2 S 8 ( RE = Ce–Nd, Sm, Gd, Tb) Using Flux-Assisted Boron Chalcogen Mixture (BCM) Method: Investigation of Magnetic and Luminescence Properties4Reduced multiplicity of crystallographic sites for superior thermoelectric performance of cubic Cu 6 GeTeS 4 via chemical tailoring0Se‐Induced Phase Stabilization of CsAg 5 Te 3 ‐Dominant Composites for Enhanced Thermoelectric Performance0Phase-Pure Synthesis and Thermal Transport Properties of Metallic Telluride Cu5Ge2Te71In-depth understanding of the promising photovoltaic performance for the intriguing Na2Cu4Z3 (Z = S and Se) chalcogenide0Covalency-Driven Framework Contraction Weakens the Coupling Between Charge and Phonon Transport in Tunnel-Type TlCu5Se30Synergistic Suppression of Ionic Conduction and Lattice Thermal Conductivity Through Trigonally Coordinated [CuI 3 ] 2− Units and Zero‐Dimensionality in Cs 3 Cu 2 I 50

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