Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Efficient calculation of carrier scattering rates from first principles

(2021) Alex M. Ganose et al.   Nature Communications

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

(2021) Koushik Pal et al.   npj Computational Materials

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl3VSe4

(2020) Yi Xia et al.   PHYSICAL REVIEW LETTERS

Wide Band Gap Chalcogenide Semiconductors

(2020) Rachel Woods-Robinson et al.   CHEMICAL REVIEWS

All-Inorganic Halide Perovskites as Potential Thermoelectric Materials: Dynamic Cation off-Centering Induces Ultralow Thermal Conductivity

(2020) Hongyao Xie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly selective phonon diffusive scattering in superionic layered AgCrSe2

(2020) Chen Wang et al.   npj Computational Materials

Ferroelectric Instability Induced Ultralow Thermal Conductivity and High Thermoelectric Performance in Rhombohedral p-Type GeSe Crystal

(2020) Debattam Sarkar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications

(2020) Jiangang He et al.   CHEMISTRY OF MATERIALS

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu12Sb4S13 Tetrahedrites

(2020) Yi Xia et al.   PHYSICAL REVIEW LETTERS

First-Principles Study of Anharmonic Lattice Dynamics in Low Thermal Conductivity AgCrSe2 : Evidence for a Large Resonant Four-Phonon Scattering

(2020) L. Xie et al.   PHYSICAL REVIEW LETTERS

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

(2019) Jiangang He et al.   Nature Communications

Unified theory of thermal transport in crystals and glasses

(2019) Michele Simoncelli et al.   Nature Physics

Manipulation of Phonon Transport in Thermoelectrics

(2018) Zhiwei Chen et al.   ADVANCED MATERIALS

Two-channel model for ultralow thermal conductivity of crystalline Tl3VSe4

(2018) Saikat Mukhopadhyay et al.   SCIENCE

Suppression of atom motion and metal deposition in mixed ionic electronic conductors

(2018) Pengfei Qiu et al.   Nature Communications

Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

(2018) Yi Xia   APPLIED PHYSICS LETTERS

Copper chalcogenide thermoelectric materials

(2018) Tian-Ran Wei et al.   Science China-Materials

Ultrahigh thermoelectric performance in Cu2Se-based hybrid materials with highly dispersed molecular CNTs

(2017) Raghavendra Nunna et al.   Energy & Environmental Science

Understanding the electronic and phonon transport properties of a thermoelectric material BiCuSeO: a first-principles study

(2017) D. D. Fan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultralow thermal conductivity in all-inorganic halide perovskites

(2017) Woochul Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermal diodes, regulators, and switches: Physical mechanisms and potential applications

(2017) Geoff Wehmeyer et al.   Applied Physics Reviews

Concerted Rattling in CsAg5 Te3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance

(2016) Hua Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thinking Like a Chemist: Intuition in Thermoelectric Materials

(2016) Wolfgang G. Zeier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revisiting AgCrSe2 as a promising thermoelectric material

(2016) Di Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultralow Thermal Conductivity in Full Heusler Semiconductors

(2016) Jiangang He et al.   PHYSICAL REVIEW LETTERS

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

(2016) Wei Chen et al.   Journal of Materials Chemistry C

BaCu2Se2 based compounds as promising thermoelectric materials

(2015) Jing Li et al.   DALTON TRANSACTIONS

The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?

(2015) P. Vaqueiro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Ultralow lattice thermal conductivity of the fully filled skutteruditeYbFe4Sb12due to the flat avoided-crossing filler modes

(2015) Wu Li et al.   PHYSICAL REVIEW B

Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study

(2015) Terumasa Tadano et al.   PHYSICAL REVIEW LETTERS

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

BiCuSeO oxyselenides: new promising thermoelectric materials

(2014) Li-Dong Zhao et al.   Energy & Environmental Science

Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U

(2014) Yubo Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Interneuron subtypes and orientation tuning

(2014) Seung-Hee Lee et al.   NATURE

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

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Thermal barrier coatings technology: critical review, progress update, remaining challenges and prospects

(2013) R Darolia   INTERNATIONAL MATERIALS REVIEWS

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

(2013) James E. Saal et al.   JOM

The mechanism of ultrafast structural switching in superionic copper (I) sulphide nanocrystals

(2013) T. A. Miller et al.   Nature Communications

High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO

(2013) Yan-Ling Pei et al.   NPG Asia Materials

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

(2013) Anubhav Jain et al.   APL Materials

Lone pair electrons minimize lattice thermal conductivity

(2012) Michele D. Nielsen et al.   Energy & Environmental Science

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

Copper ion liquid-like thermoelectrics

(2012) Huili Liu et al.   NATURE MATERIALS

Thermal conductivity of bulk and nanowire Mg2SixSn1−xalloys from first principles

(2012) Wu Li et al.   PHYSICAL REVIEW B

Phonon engineering through crystal chemistry

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

Transport and optical properties of heavily hole-doped semiconductors BaCu2Se2 and BaCu2Te2

(2011) Michael A. McGuire et al.   JOURNAL OF SOLID STATE CHEMISTRY

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Giant anharmonic phonon scattering in PbTe

(2011) O. Delaire et al.   NATURE MATERIALS

Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds

(2011) Eric J. Skoug et al.   PHYSICAL REVIEW LETTERS

High Thermoelectric Performance in PbTe Due to Large Nanoscale Ag2Te Precipitates and La Doping

(2010) Yanzhong Pei et al.   ADVANCED FUNCTIONAL MATERIALS

Bi1−xSrxCuSeO oxyselenides as promising thermoelectric materials

(2010) L. D. Zhao et al.   APPLIED PHYSICS LETTERS

New and Old Concepts in Thermoelectric Materials

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

Thermoelectric properties of tetrahedrally bonded wide-gap stannite compounds Cu2ZnSn1−xInxSe4

(2009) X. Y. Shi et al.   APPLIED PHYSICS LETTERS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Intrinsically Minimal Thermal Conductivity in CubicI−V−VI2Semiconductors

(2008) D. T. Morelli et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys

(2008) B. Poudel et al.   SCIENCE