Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge

Determining dilute-limit solvus boundaries in multi-component systems using defect energetics: Na in PbTe and PbS

(2015) Jeff W. Doak et al.   Journal of Materials Chemistry C

Higher mobility in bulk semiconductors by separating the dopants from the charge-conducting band – a case study of thermoelectric PbSe

(2015) Heng Wang et al.   Materials Horizons

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

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

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Tuning bands of PbSe for better thermoelectric efficiency

(2013) Heng Wang 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

High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures

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

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

(2013) Anubhav Jain et al.   APL Materials

Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS

(2012) Julien Vidal et al.   APPLIED PHYSICS LETTERS

Dopants effect on the band structure of PbTe thermoelectric material

(2012) Y. Takagiwa et al.   APPLIED PHYSICS LETTERS

Ab initio Calculations of Intrinsic Point Defects in ZnSb

(2012) Lasse Bjerg et al.   CHEMISTRY OF MATERIALS

Past achievements and future challenges in the development of optically transparent electrodes

(2012) Klaus Ellmer   Nature Photonics

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

High Performance Thermoelectrics from Earth-Abundant Materials: Enhanced Figure of Merit in PbS by Second Phase Nanostructures

(2011) Li-Dong Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

High-temperature thermoelectric performance of heavily doped PbSe

(2010) David Parker et al.   PHYSICAL REVIEW B

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

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

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study

(2009) Yi Zhang et al.   PHYSICAL REVIEW B

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Complex thermoelectric materials

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

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B