Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Thinking Like a Chemist: Intuition in Thermoelectric Materials

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

Designing high-performance layered thermoelectric materials through orbital engineering

(2016) Jiawei Zhang et al.   Nature Communications

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

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

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

(2016) Jiong Yang et al.   npj Computational Materials

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

(2015) Amit Bhatia et al.   CHEMISTRY OF MATERIALS

Material descriptors for predicting thermoelectric performance

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

Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

(2015) Gangjian Tan et al.   Energy & Environmental Science

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

(2015) Yinglu Tang et al.   NATURE MATERIALS

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case ofp-TypeAgBiSe2

(2015) David S. Parker et al.   Physical Review Applied

Connecting Thermoelectric Performance and Topological-Insulator Behavior:Bi2Te3andBi2Te2Sefrom First Principles

(2015) Hongliang Shi et al.   Physical Review Applied

High-Performance Pseudocubic Thermoelectric Materials from Non-cubic Chalcopyrite Compounds

(2014) Jiawei Zhang et al.   ADVANCED MATERIALS

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

(2014) Zachary M. Gibbs 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

High ZT in p-Type (PbTe)1–2x(PbSe)x(PbS)x Thermoelectric Materials

(2014) Rachel J. Korkosz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach

(2014) Gangjian Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimization of thermoelectric efficiency in SnTe: the case for the light band

(2014) Min Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory of band warping and its effects on thermoelectronic transport properties

(2014) Nicholas A. Mecholsky et al.   PHYSICAL REVIEW B

High Band Degeneracy Contributes to High Thermoelectric Performance in p-Type Half-Heusler Compounds

(2014) Chenguang Fu et al.   Advanced Energy Materials

Thermoelectric alloys between PbSe and PbS with effective thermal conductivity reduction and high figure of merit

(2014) Heng Wang et al.   Journal of Materials Chemistry A

Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4

(2014) Wolfgang G. Zeier et al.   Journal of Materials Chemistry C

Tuning bands of PbSe for better thermoelectric efficiency

(2013) Heng Wang et al.   Energy & Environmental Science

The panoscopic approach to high performance thermoelectrics

(2013) Li-Dong Zhao et al.   Energy & Environmental Science

High-Performance Tellurium-Free Thermoelectrics: All-Scale Hierarchical Structuring of p-Type PbSe–MSe Systems (M = Ca, Sr, Ba)

(2013) Yeseul Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical composition tuning in quaternary p-type Pb-chalcogenides – a promising strategy for enhanced thermoelectric performance

(2013) Sima Aminorroaya Yamini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Valence-band structure of highly efficientp-type thermoelectric PbTe-PbS alloys

(2013) Christopher M. Jaworski et al.   PHYSICAL REVIEW B

High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands

(2013) David Parker et al.   PHYSICAL REVIEW LETTERS

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

(2013) Geoffroy Hautier et al.   Nature Communications

Band Engineering of Thermoelectric Materials

(2012) Yanzhong Pei et al.   ADVANCED MATERIALS

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

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

Low effective mass leading to high thermoelectric performance

(2012) Yanzhong Pei et al.   Energy & Environmental Science

Raising the Thermoelectric Performance of p-Type PbS with Endotaxial Nanostructuring and Valence-Band Offset Engineering Using CdS and ZnS

(2012) Li-Dong Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Heavy Doping and Band Engineering by Potassium to Improve the Thermoelectric Figure of Merit in p-Type PbTe, PbSe, and PbTe1–ySey

(2012) Qian Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3and ZnO

(2012) Wan-Jian Yin et al.   PHYSICAL REVIEW B

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance ofn-TypeMg2Si1−xSnxSolid Solutions

(2012) Wei Liu et al.   PHYSICAL REVIEW LETTERS

Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe

(2011) Heng Wang et al.   ADVANCED MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Nanostructures Boost the Thermoelectric Performance of PbS

(2011) Simon Johnsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermoelectrics from Abundant Chemical Elements: High-Performance Nanostructured PbSe–PbS

(2011) John Androulakis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lead telluride alloy thermoelectrics

(2011) Aaron D. LaLonde et al.   Materials Today

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Quasiparticle self-consistentGWcalculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

(2010) A. Svane et al.   PHYSICAL REVIEW B

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

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

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

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS