Ultra-low lattice thermal conductivity and high thermoelectric efficiency in Cs2SnX6 (X=Br, I): A DFT study

Ultralow Thermal Conductivity in Dual‐Doped n‐Type Bi 2 Te 3 Material for Enhanced Thermoelectric Properties

(2021) Jamal‐Deen Musah et al.   Advanced Electronic Materials

Review of titanium trisulfide (TiS3): A novel material for next generation electronic and optical devices

(2021) Nishant Tripathi et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Topological and thermoelectric properties of double antiperovskite pnictides

(2020) Wen Fong Goh et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

All-Inorganic Halide Perovskites as Potential Thermoelectric Materials: Dynamic Cation off-Centering Induces Ultralow Thermal Conductivity

(2020) Hongyao Xie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical study of mechanical, thermal and optical properties of a newly predicted tetragonal NaGaS2

(2020) Chunying Zuo et al.   SOLID STATE COMMUNICATIONS

Insights on the opto-electronic structure of the inorganic mixed halide perovskites γ-CsPb(I1-xBrx)3 with low symmetry black phase

(2020) Mohamed Abdelilah Fadla et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Investigation of structural, electronic, optical and thermoelectric properties of Ethylammonium tin iodide (CH3CH2NH3SnI3): An appropriate hybrid material for photovoltaic application

(2020) Tarun Kumar Joshi et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Thermoelectric properties of all-inorganic perovskite CsSnBr3: A combined experimental and theoretical study

(2020) Yingyue Zhang et al.   CHEMICAL PHYSICS LETTERS

Enhanced thermoelectric performance of hot-press Bi-doped n-type polycrystalline PbS

(2020) Yihuai Li et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications

(2020) Muniba Huma et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Understanding the origin of semiconducting ferromagnetic character along with the high figure of merit in Cs2NaMCl6 (M = Cr, Fe) double perovskites

(2020) Shabir Ahmad Mir et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Efficiently synthesized n-type CoSb3 thermoelectric alloys under TGZM effect

(2020) Dou Li et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Origin of Low Carrier Mobilities in Halide Perovskites

(2019) Samuel Poncé et al.   ACS Energy Letters

Reducing Lattice Thermal Conductivity of the Thermoelectric SnSe Monolayer: Role of Phonon–Electron Coupling

(2019) Yajing Sun et al.   Journal of Physical Chemistry C

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

(2019) Maham M. S. Karim et al.   CHEMISTRY OF MATERIALS

Predicting excellent anisotropic thermoelectric performance of the layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

(2019) Jingyu Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory

(2019) Amjid Mahmood et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

High thermoelectric performance can be achieved in two-dimensional (PbTe)2 layer

(2019) Caiyu Sheng et al.   PHYSICS LETTERS A

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

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

Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight

(2018) Gregorio García et al.   INORGANIC CHEMISTRY

Development of Perovskite-Type Materials for Thermoelectric Application

(2018) Tingjun Wu et al.   Materials

Theory of thermoelectricity in Mg3Sb2 with an energy- and temperature-dependent relaxation time

(2018) Roberta Farris et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chalcogenides as thermoelectric materials

(2018) Yixuan Shi et al.   JOURNAL OF SOLID STATE CHEMISTRY

Mechanical behavior, bonding nature and defect processes of Mo 2 ScAlC 2 : A new ordered MAX phase

(2017) M.A. Hadi et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ultralow thermal conductivity in all-inorganic halide perovskites

(2017) Woochul Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

From unstable CsSnI 3 to air-stable Cs 2 SnI 6 : A lead-free perovskite solar cell light absorber with bandgap of 1.48 eV and high absorption coefficient

(2017) Xiaofeng Qiu et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Doping optimization of organic-inorganic hybrid perovskite CH 3 NH 3 PbI 3 for high thermoelectric efficiency

(2017) Tianqi Zhao et al.   SYNTHETIC METALS

Ultra-high Seebeck coefficient and low thermal conductivity of a centimeter-sized perovskite single crystal acquired by a modified fast growth method

(2017) Tao Ye et al.   Journal of Materials Chemistry C

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

(2017) Ioannis Petousis et al.   Scientific Data

Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds

(2017) Aamir Shafique et al.   Scientific Reports

A decision support system for waste heat recovery in manufacturing

(2016) Alessandro Simeone et al.   CIRP ANNALS-MANUFACTURING TECHNOLOGY

Optical-Vibrational Properties of the Cs2SnX6 (X = Cl, Br, I) Defect Perovskites and Hole-Transport Efficiency in Dye-Sensitized Solar Cells

(2016) Andreas Kaltzoglou et al.   Journal of Physical Chemistry C

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

(2016) Annalise E. Maughan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High thermoelectric performance from optimization of hole-doped CuInTe2

(2016) Gang Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning of the Thermoelectric Figure of Merit of CH3NH3MI3 (M═Pb,Sn) Photovoltaic Perovskites

(2015) Xavier Mettan et al.   Journal of Physical Chemistry C

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo 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

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Exploring the optoelectronic structure and thermoelectricity of recent photoconductive chalcogenides compounds, CsCdInQ3 (Q = Se, Te)

(2015) Wilayat Khan et al.   RSC Advances

Elastic constants of cubic crystals

(2014) M. Jamal et al.   COMPUTATIONAL MATERIALS SCIENCE

GWquasiparticle band gap of the hybrid organic-inorganic perovskiteCH3NH3PbI3: Effect of spin-orbit interaction, semicore electrons, and self-consistency

(2014) Marina R. Filip et al.   PHYSICAL REVIEW B

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites

(2013) Christian Wehrenfennig 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

First-principles prediction of charge mobility in carbon and organic nanomaterials

(2012) Jinyang Xi et al.   Nanoscale

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

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

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

(2011) M.G. Brik et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Complex thermoelectric materials

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