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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Alloys and Compounds for Thermoelectric and Solar Cell Applications V
Presentation Title High-Throughput Computational Screening for Two-Dimensional Thermoelectric Materials
Author(s) , Izaak Williamson
On-Site Speaker (Planned)
Abstract Scope We performed density functional theory-based calculations to investigate the structural, electrical and thermal properties of transition-metal dichalcogenides (TMDs). Two-dimensional TMDs are of broadening research interest due to their novel physical, electrical, and thermoelectric properties. Having the chemical formula MX2, where M is a transition metal and X is a chalcogen, there are many possible combinations to consider for materials-by-design exploration. We investigated the structure, electronic, and phonon properties of eighteen different TMD MX2 materials compositions as a benchmark to explore the impact of various elements. Our results identified key factors, including atomic weight, radius, oxidation state and interfacial lattice mismatching, to optimize MX2 compositions for desired thermoelectric performance. We also added substitutional dopants and created heterojunctions in the TMD materials to enhance their thermoelectric properties. We will present a new computational screening approach to draw correlation among the physical properties of constituent transition metals, substitutional dopants, heterojunctions, and resultant 2D-TMDs.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


A Facile Route for Ge Addition to Nanostructured Fe-Si Alloys Towards Improved Thermoelectric Properties
Ab Initio Calculations of the Lattice Thermal Conductivity and the Discovery of New Thermoelectric Materials
Band Engineering and Phonon Interactions in Thermoelectric Materials from First-Principles Calculations
Binary Titanium Alloys as Templates for Co-doping Titanium Oxide Photocatalysts
Bismuth Telluride Based Compounds with High-density Current Stressing: Dopant Migration, Structural Evolution and Transport Property Modulation
Bottom-up Nanostructuring for Thermoelectrics
Combinatorial Approach in Thermoelectric Materials Research
Data Science Approaches for Predicting Thermoelectric Properties
Diamond-Like and "Diamond-Unlike" Ternary Copper Based Semiconductors for Thermoelectrics
Engineering High-zT In-doped GeTe: The Phase Equilibria and Thermoelectric Properties
Engineering (ZT)eng and Efficiency, High Power Factor in Half-Heusler, and New Zintl Materials
Enhanced Thermoelectric Figure of Merit in Bi-Sb-Te based Composites with Dispersed ZrO2 Nanoparticles
Enhanced Thermoelectric Properties of Sb2Te3 Nanoplates Incorporated Bi0.5Sb1.5Te3 Composites
Enhancement of Thermoelectric of PbTe Bulks Visa Heterogeneous Nanostructure
Evaluation of Cobalt Diffusion Barrier for Low and Medium Temperature Thermoelectric Module
Exploratory Research of New Polar Chalcogenides
Fabrication of BiSbTe-based Thermoelectric Materials Using Water Atomization and Spark-plasma Sintering Techniques
High-Throughput Computational Screening for Two-Dimensional Thermoelectric Materials
Integrating High-throughput Computations and Experimental Knowledge to Advance Design and Discovery of Novel Thermoelectric Materials
Interfacial Reactions at the Joints of PbTe Thermoelectric Modules
Intrinsic Thermoelectric Properties of SnSe Single Crystals and Its Associates
Investigation of Defects in CZT Single Crystals
L-12: Bi0.5Sb1.5Te3 Thin Films with Bulk-like Thermoelectric Properties on Glass and Flexible Substrates
L-13: Contribution Percentages of Electromigration and Diffusion on Interfacial Reactions at Joints in Thermoelectric Modules
L-14: Effect of Microstructure of the Thermoelectric Properties of Al-based Intermetallic Compounds Prepared by a Melt-spinning Method
L-15: Electronic Structure and Thermoelectric Properties of Pseudogap Intermetallic Compound Al5Co2
L-16: Interfacial Reactions between Indium and Bi2Te3-based Thermoelectric Materials
L-17: Micro Energy Harvesting Characteristics of Thermoelectric Thin-film Devices Fabricated Using Flip-chip Process
L-18: Rapid Synthesis of Zinc and Nickel Co-doped Tetrahedrite Thermoelectrics by Mechanical Alloying and Reactive Spark Plasma Sintering
L-19: Synthesis and Thermoelectric Properties of ZnSnSb2 with Chalcopyrite Structure
L-20: Synthesis of Ge-germanide Nanocomposites by Melt-spinning Technique
L-21: Thermoelectric Properties of Amorphous Ti50Cu28Ni15Sn7-dispersed Bi0.4Sb1.6Te3 Nanocomposite Prepared by Mechanical Alloying and Vacuum Hot Pressing
L-22: Thermoelectric Properties of Bulk Al2(FeSi)3
L-23: Thermoelectric Properties of Nanostructured HMSs/Si Eutectic Alloy Prepared by a Melt Spinning Method
Microstructural Size and Morphology Control of Si Base Thermoelectric Composites
Microstructure and Thermoelectric Properties of Silicon and Metal Silicides Nanocomposites Synthesized by a Melt Spinning Method
Nanostructure and Phonon Engineering in Oxide Thermoelectric Materials
Nanostructure of Si/transition Metal Silicide Composite Prepared by a Melt Spinning Method
Novel Approaches on the Design of Thermoelectric Materials for Power Generation: Present and Future Prospects
Phase Diagram of Ternary Cu-Ga-Te System and Thermoelectric Properties of Chalcopyrite CuGaTe2 Materials
Phase Equilibria of Ternary Sn-Sb-Co Systems and Ge-Co-Sb and Thermoelectric Properties of Sn/Ge Doped Skutterudite CoSb3
Phase Stability and Vacancy-site Occupation of Half-Heusler Compounds in Multi-component System M(Ni, X)Sn (M: Ti, Zr, Hf and X: Co, Ir)
Phononic Crystal Nanopatterning in Si and SiGe Thin Films for Thermoelectric Application
Scalable Synthesis of Silicon-implanted CZTS Nanoparticles for Catalysis and Thermoelectrics
Silicon Carbide Particles as Nanoinclusions for Improved Thermoelectrics
Synthesis, Processing and Transport Properties of Metastable Phases in the Mg-Si-Sn System
The ALMA Project: Extending First-principles Thermal Conductivity Calculations beyond Single Crystals
The Impact of Various Wafer Cleans on Surface Recombination in Crystalline Silicon
Theoretical and Experimental Investigation of the Electronic Structure and Thermoelectric Properties of the Fe2VAl Heusler Compound
Thermoelectric Behaviour of Polyvinyl Acetate /CNT Composites
Thermoelectric Enhancement of Cu2Se by CuInSe2 Incorporation
Thermoelectric Performance of Undoped and Ag Doped Mg2Sn Alloys
Thermoelectric Properties of Amorphous Half-Heusler Thin Films Synthesized by Magnetron Sputtering
Thermoelectric Properties of MnTe- and MnTe2- based Materials
Thermoelectric Properties of PbTe-based Materials Fabricated by a Melt Spinning Method
Thermoelectric Properties of Synthesized Sulfides –Adjusted on First Principle Calculation for Screening-
Thermoelectricity in Full-Heusler Systems: From Ab-initio Calculations Towards Promising Materials Design
Transient Liquid Phase Bonding of Cu/Ga/Ni and Cu/Ga/Co and Phase Equilibria of Cu-Ga-Ni and Co-Cu-Ga Ternary Systems
Understanding the Role of Secondary Phases in Enhancing the Figure-of-Merit in Ge-Sb-Te Alloys

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