Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling

(2021) Jianqin Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio prediction of thermoelectric performance of monolayer BiSbTe3

(2021) Qiong Xia et al.   JOURNAL OF SOLID STATE CHEMISTRY

Efficient calculation of carrier scattering rates from first principles

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

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Chemical Trends in the Lattice Thermal Conductivity of Li(Ni,Mn,Co)O2 (NMC) Battery Cathodes

(2020) Hui Yang et al.   CHEMISTRY OF MATERIALS

Sn 5s2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation

(2020) Leanne A. H. Jones et al.   Physical Review Materials

Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe

(2019) Unai Aseginolaza et al.   PHYSICAL REVIEW LETTERS

Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1–xSex)m Solid Solutions for Energy Applications

(2019) David S. D. Gunn et al.   CHEMISTRY OF MATERIALS

The Thermoelectric Properties of Bismuth Telluride

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

Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity

(2019) Bin Xu et al.   PHYSICS LETTERS A

Ultrathin Semiconducting Bi2Te2S and Bi2Te2Se with High Electron Mobilities

(2018) Bing Wang et al.   Journal of Physical Chemistry Letters

Stability of SnSe1−x S x solid solutions revealed by first-principles cluster expansion

(2018) A Ektarawong et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide

(2018) Aryeh Gold-Parker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemical and Lattice Stability of the Tin Sulfides

(2017) Jonathan M. Skelton et al.   Journal of Physical Chemistry C

Enhanced Thermoelectric Performance of Te-Doped Bi2Se3−xTex Bulks by Self-Propagating High-Temperature Synthesis

(2017) et al.   Crystals

Tetradymites as thermoelectrics and topological insulators

(2017) Joseph P. Heremans et al.   Nature Reviews Materials

Thinking Like a Chemist: Intuition in Thermoelectric Materials

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

Rationally Designing High-Performance Bulk Thermoelectric Materials

(2016) Gangjian Tan et al.   CHEMICAL REVIEWS

Crystal structure and transporting properties of Bi 2 S 3 under high pressure: Experimental and theoretical studies

(2016) Chunyu Li et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Anharmonicity in the High-TemperatureCmcmPhase of SnSe: Soft Modes and Three-Phonon Interactions

(2016) Jonathan M. Skelton et al.   PHYSICAL REVIEW LETTERS

Towards a science of climate and energy choices

(2016) Paul C. Stern et al.   Nature Climate Change

Thermoelectric Response in Single Quintuple Layer Bi2Te3

(2016) S. Sharma et al.   ACS Energy Letters

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

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

Temperature dependent band gap in PbX (X = S, Se, Te)

(2014) Zachary M. Gibbs et al.   APPLIED PHYSICS LETTERS

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Improvement of thermoelectric properties induced by uniquely ordered lattice field in Bi2Se0.5Te2.5 pillar array

(2014) Ming Tan et al.   JOURNAL OF SOLID STATE CHEMISTRY

Enhancement of thermoelectric properties induced by oriented nanolayer in Bi2Te2.7Se0.3 columnar films

(2014) Ming Tan et al.   MATERIALS CHEMISTRY AND PHYSICS

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

(2014) Li-Dong Zhao et al.   NATURE

Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties ofBi2Te3

(2014) L. Cheng et al.   PHYSICAL REVIEW B

Resonant bonding leads to low lattice thermal conductivity

(2014) Sangyeop Lee et al.   Nature Communications

High-pressure phase transitions, amorphization, and crystallization behaviors in Bi2Se3

(2013) Jinggeng Zhao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2013) Anubhav Jain et al.   APL Materials

Studies on the Bi2Te3–Bi2Se3–Bi2S3system for mid-temperature thermoelectric energy conversion

(2012) Weishu Liu et al.   Energy & Environmental Science

Enhanced Thermoelectric Properties of Solution Grown Bi2Te3–xSex Nanoplatelet Composites

(2012) Ajay Soni et al.   NANO LETTERS

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

First-principles investigations of the atomic, electronic, and thermoelectric properties of equilibrium and strained Bi2Se3and Bi2Te3including van der Waals interactions

(2012) Xin Luo et al.   PHYSICAL REVIEW B

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

(2011) Aron Walsh et al.   CHEMICAL SOCIETY REVIEWS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

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

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

Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu4Bi5S10 and Bi2S3

(2010) Lars Arnskov Olsen et al.   JOURNAL OF SOLID STATE CHEMISTRY

Electronic structure and volume effect on thermoelectric transport inp-type Bi and Sb tellurides

(2010) Min Sik Park et al.   PHYSICAL REVIEW B

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

New and Old Concepts in Thermoelectric Materials

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

Optimum composition of a Bi2Te3 − x Se x alloy for the n-type leg of a thermoelectric generator

(2009) L. V. Prokofieva et al.   SEMICONDUCTORS

Enhanced thermoelectric properties of bismuth sulfide polycrystals prepared by mechanical alloying and spark plasma sintering

(2008) Li-Dong Zhao et al.   JOURNAL OF SOLID STATE CHEMISTRY

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

(2008) Bao-Ling Huang et al.   PHYSICAL REVIEW B

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

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