Remarkable Thermoelectric Performance in K2CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity

Efficient calculation of carrier scattering rates from first principles

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

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

(2021) Young-Kwang Jung et al.   npj Computational Materials

Layered LaCuOSe : A Promising Anisotropic Thermoelectric Material

(2020) Ning Wang et al.   Physical Review Applied

High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity

(2020) S H Han et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Extremely low thermal conductivity from bismuth selenohalides with 1D soft crystal structure

(2020) Dongyang Wang et al.   Science China-Materials

The Thermoelectric Properties of Bismuth Telluride

(2019) Ian T. Witting et al.   Advanced Electronic Materials

Complex electronic structure and compositing effect in high performance thermoelectric BiCuSeO

(2019) Guang-Kun Ren et al.   Nature Communications

Thermal Transport in 3D Nanostructures

(2019) Haifei Zhan et al.   ADVANCED FUNCTIONAL MATERIALS

Construction of 3D boron nitride nanosheets/silver networks in epoxy-based composites with high thermal conductivity via in-situ sintering of silver nanoparticles

(2019) Chao Chen et al.   CHEMICAL ENGINEERING JOURNAL

High thermoelectric performance in low-cost SnS0.91Se0.09 crystals

(2019) Wenke He et al.   SCIENCE

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

(2019) Koushik Pal et al.   Physical Review Materials

Manipulation of Phonon Transport in Thermoelectrics

(2018) Zhiwei Chen et al.   ADVANCED MATERIALS

BoltzTraP2 , a program for interpolating band structures and calculating semi-classical transport coefficients

(2018) Georg K.H. Madsen et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

What Limits the Intrinsic Mobility of Electrons and Holes in Two Dimensional Metal Dichalcogenides?

(2018) Long Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Intrinsically Low Thermal Conductivity in BiSbSe3 : A Promising Thermoelectric Material with Multiple Conduction Bands

(2018) Xiaoying Liu et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

(2017) Zhiwei Chen et al.   Nature Communications

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solving the fermion sign problem in quantum Monte Carlo simulations by Majorana representation

(2015) Zi-Xiang Li et al.   PHYSICAL REVIEW B

Electronic structure and thermoelectric properties ofn- andp-type SnSe from first-principles calculations

(2015) K. Kutorasinski 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

A new regime of nanoscale thermal transport: Collective diffusion increases dissipation efficiency

(2015) Kathleen M. Hoogeboom-Pot et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics

(2015) S. I. Kim et al.   SCIENCE

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

(2015) L.-D. Zhao et al.   SCIENCE

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

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

(2014) Li-Dong Zhao et al.   NATURE

Phonon thermal transport inBi2Te3from first principles

(2014) Olle Hellman et al.   PHYSICAL REVIEW B

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

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

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

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

Thermal conductivity of diamond nanowires from first principles

(2012) Wu Li et al.   PHYSICAL REVIEW B

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

(2012) Wu Li et al.   PHYSICAL REVIEW B

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Avoided crossing of rattler modes in thermoelectric materials

(2008) Mogens Christensen et al.   NATURE MATERIALS

Complex thermoelectric materials

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

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

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

(2008) S. V. Barabash et al.   PHYSICAL REVIEW LETTERS

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys

(2008) B. Poudel et al.   SCIENCE