Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

TE Design Lab: A virtual laboratory for thermoelectric material design

(2016) Prashun Gorai et al.   COMPUTATIONAL MATERIALS SCIENCE

Origins of ultralow thermal conductivity in bulk [6,6]-phenyl-C61-butyric acid methyl ester (PCBM)

(2016) Jan-Hendrik Pöhls et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance

(2015) Prashun Gorai et al.   CHEMISTRY OF MATERIALS

Thermoelectric Enhancement in BaGa2Sb2 by Zn Doping

(2015) Umut Aydemir et al.   CHEMISTRY OF MATERIALS

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Material descriptors for predicting thermoelectric performance

(2015) Jun Yan et al.   Energy & Environmental Science

High-throughput exploration of alloying as design strategy for thermoelectrics

(2015) Sandip Bhattacharya et al.   PHYSICAL REVIEW B

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

(2015) Chenguang Fu et al.   Nature Communications

Fine tuning of thermoelectric performance in phase-separated half-Heusler compounds

(2015) Elisabeth Rausch et al.   Journal of Materials Chemistry C

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

(2015) Hong Zhu et al.   Journal of Materials Chemistry C

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

High Thermoelectric Performance in Non-Toxic Earth-Abundant Copper Sulfide

(2014) Ying He et al.   ADVANCED MATERIALS

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

(2014) Hong Zhu et al.   APPLIED PHYSICS LETTERS

High-performance thermoelectric minerals: Colusites Cu26V2M6S32 (M = Ge, Sn)

(2014) Koichiro Suekuni et al.   APPLIED PHYSICS LETTERS

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

(2014) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends

(2014) Bryce Meredig et al.   CHEMISTRY OF MATERIALS

NbFeSb-based p-type half-Heuslers for power generation applications

(2014) Giri Joshi et al.   Energy & Environmental Science

New promising bulk thermoelectrics: intermetallics, pnictides and chalcogenides

(2014) Antonio P. Gonçalves et al.   EUROPEAN PHYSICAL JOURNAL B

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

(2014) Sunphil Kim et al.   JOURNAL OF APPLIED PHYSICS

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

(2014) Li-Dong Zhao et al.   NATURE

Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material

(2014) Chandan Bera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials

(2014) Hanhui Xie et al.   Scientific Reports

Nanoscale thermal transport. II. 2003–2012

(2014) David G. Cahill et al.   Applied Physics Reviews

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations

(2013) Michael W. Gaultois et al.   CHEMISTRY OF MATERIALS

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

(2013) Giovanni Pizzi et al.   COMPUTER PHYSICS COMMUNICATIONS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Heat Transfer in Thermoelectric Materials and Devices

(2013) Zhiting Tian et al.   JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

Improved thermoelectric properties in Zn-doped Ca5Ga2Sb6

(2013) Samantha I. Johnson et al.   Journal of Materials Chemistry A

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Thermoelectric Materials: Band Engineering of Thermoelectric Materials (Adv. Mater. 46/2012)

(2012) Yanzhong Pei et al.   ADVANCED MATERIALS

Theoretical study on thermoelectric properties of Mg2Si and comparison to experiments

(2012) Hanfu Wang et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Rashba spin orbit interaction in a quantum wire superlattice

(2012) Gunnar Thorgilsson et al.   PHYSICAL REVIEW B

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites

(2012) Xu Lu et al.   Advanced Energy Materials

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Phonon engineering through crystal chemistry

(2011) Eric S. Toberer et al.   JOURNAL OF MATERIALS CHEMISTRY

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Analysis of the thermoelectric properties ofn-type ZnO

(2011) Khuong P. Ong et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

SrxBa1−xNb2O6−δ Ferroelectric-thermoelectrics: Crystal anisotropy, conduction mechanism, and power factor

(2010) Soonil Lee et al.   APPLIED PHYSICS LETTERS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

New and Old Concepts in Thermoelectric Materials

(2009) Joseph R. Sootsman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Characterization and analysis of thermoelectric transport inn-typeBa8Ga16−xGe30+x

(2009) Andrew F. May et al.   PHYSICAL REVIEW B

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

CaMn1−xNbxO3(x≤ 0.08) Perovskite-Type Phases As Promising New High-Temperaturen-Type Thermoelectric Materials

(2008) L. Bocher et al.   INORGANIC CHEMISTRY

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States

(2008) J. P. Heremans et al.   SCIENCE

Review of electronic transport models for thermoelectric materials

(2008) A. Bulusu et al.   SUPERLATTICES AND MICROSTRUCTURES