High thermoelectric performance in BaAgYTe3 via low lattice thermal conductivity induced by bonding heterogeneity

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

(2019) Jiangang He et al.   Nature Communications

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

(2018) Eric B. Isaacs et al.   CHEMISTRY OF MATERIALS

Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n-Type BiSe

(2018) Manisha Samanta et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron mean-free-path filtering in Dirac material for improved thermoelectric performance

(2018) Te-Huan Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

3D charge and 2D phonon transports leading to high out-of-planeZTin n-type SnSe crystals

(2018) Cheng Chang et al.   SCIENCE

Two-channel model for ultralow thermal conductivity of crystalline Tl3VSe4

(2018) Saikat Mukhopadhyay et al.   SCIENCE

Crystalline Solids with Intrinsically Low Lattice Thermal Conductivity for Thermoelectric Energy Conversion

(2018) Manoj K. Jana et al.   ACS Energy Letters

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

(2018) Lili Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4

(2018) Koushik Pal et al.   CHEMISTRY OF MATERIALS

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition

(2017) Andreas Lücke et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2

(2017) Manoj K. Jana et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Thermoelectric Performance in Electron-Doped AgBi3S5 with Ultralow Thermal Conductivity

(2017) Gangjian Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

(2017) Alireza Faghaninia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics

(2017) Zhiwei Chen et al.   Nature Communications

Metal phosphides as potential thermoelectric materials

(2017) Jan-Hendrik Pöhls et al.   Journal of Materials Chemistry C

The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling

(2016) Manoj K. Jana et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Rationally Designing High-Performance Bulk Thermoelectric Materials

(2016) Gangjian Tan et al.   CHEMICAL REVIEWS

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe

(2016) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Electron–phonon coupling in hybrid lead halide perovskites

(2016) Adam D. Wright et al.   Nature Communications

Progressive Regulation of Electrical and Thermal Transport Properties to High-Performance CuInTe2Thermoelectric Materials

(2016) Yubo Luo et al.   Advanced Energy Materials

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

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

From Bonding Asymmetry to Anharmonic Rattling in Cu12Sb4S13Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely

(2015) Wei Lai et al.   ADVANCED FUNCTIONAL MATERIALS

Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance

(2015) Prashun Gorai et al.   CHEMISTRY OF MATERIALS

Bournonite PbCuSbS3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

(2015) Yongkwan Dong et al.   CHEMPHYSCHEM

Material descriptors for predicting thermoelectric performance

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

Orbitally driven giant phonon anharmonicity in SnSe

(2015) C. W. Li et al.   Nature 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

High-throughput exploration of alloying as design strategy for thermoelectrics

(2015) Sandip Bhattacharya et al.   PHYSICAL REVIEW B

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe

(2015) L.-D. Zhao et al.   SCIENCE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Thermoelectric properties of materials with nontrivial electronic topology

(2015) Koushik Pal et al.   Journal of Materials Chemistry C

Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System

(2014) Yongsheng Zhang et al.   CHEMISTRY OF MATERIALS

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Defect Tolerant Semiconductors for Solar Energy Conversion

(2014) Andriy Zakutayev et al.   Journal of Physical Chemistry Letters

Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr–Pb–S System

(2014) Shiqiang Hao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2014) Li-Dong Zhao et al.   NATURE

First Principles Explanation of the Positive Seebeck Coefficient of Lithium

(2014) Bin Xu et al.   PHYSICAL REVIEW LETTERS

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

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

(2014) Wujie Qiu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory

(2014) Toshiro Takabatake et al.   REVIEWS OF MODERN PHYSICS

Resonant bonding leads to low lattice thermal conductivity

(2014) Sangyeop Lee et al.   Nature Communications

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures

(2013) Li-Dong Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors

(2012) Yongsheng Zhang et al.   PHYSICAL REVIEW B

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

(2012) Wu Li et al.   PHYSICAL REVIEW B

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports

(2011) Xun Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phonon-phonon interactions in transition metals

(2011) Laurent Chaput et al.   PHYSICAL REVIEW B

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Avoided crossing of rattler modes in thermoelectric materials

(2008) Mogens Christensen et al.   NATURE MATERIALS

Intrinsically Minimal Thermal Conductivity in CubicI−V−VI2Semiconductors

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

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in ThermoelectricAgPbmSbTem+2Alloys

(2008) S. V. Barabash 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