A first-principles study of ternary metal chalcogenides Ba2MnX3 (X=Te,Se,S) for efficient thermoelectric applications empowered by machine-learning interatomic potential

Predicting lattice thermal conductivity via machine learning: a mini review

(2023) Yufeng Luo et al.   npj Computational Materials

Evaluating thermal expansion in fluorides and oxides: Machine learning predictions with connectivity descriptors

(2023) Yilin Zhang et al.   Chinese Physics B

Thermal and Electronic Properties of Ba2MnSe3

(2023) Oluwagbemiga P. Ojo et al.   Inorganic Chemistry

Prediction of Thermal Properties of Zeolites through Machine Learning

(2022) Maxime Ducamp et al.   Journal of Physical Chemistry C

General strategies to improve thermoelectric performance with an emphasis on tin and germanium chalcogenides as thermoelectric materials

(2022) Medha Rakshit et al.   Journal of Materials Chemistry A

Beyond T-graphene: Two-dimensional tetragonal allotropes and their potential applications

(2022) Supriya Ghosal et al.   Applied Physics Reviews

Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials

(2022) Bohayra Mortazavi et al.   FlatChem

Transport properties of an antiferromagnet Ba2FeS3 with one-dimensional spin chains under pressure

(2022) Lei Duan et al.   MATERIALS LETTERS

A study of anisotropic thermoelectric properties of bulk Germanium Sulfide in its Pnma phase: a combined first-principles and machine-learning approach

(2022) Medha Rakshit et al.   PHYSICA SCRIPTA

A comparative study between GGA, WC-GGA, TB-mBJ and GGA+U on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS2 compound: DFT calculation and Monte Carlo simulation

(2021) G. KADIM et al.   PHYSICA SCRIPTA

High-entropy-stabilized chalcogenides with high thermoelectric performance

(2021) Binbin Jiang et al.   SCIENCE

High-Pressure Rapid Preparation of High-Performance Binary Silver Sulfide Thermoelectric Materials

(2021) Hongtao Wang et al.   ACS Applied Energy Materials

Ultralow Lattice Thermal Conductivity and Superhigh Thermoelectric Figure‐of‐Merit in (Mg, Bi) Co‐Doped GeTe

(2021) Tong Xing et al.   ADVANCED MATERIALS

Liquid-Phase Manipulation Securing Enhanced Thermoelectric Performance of Ag2Se

(2021) Di Li et al.   ACS Applied Materials & Interfaces

Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal

(2021) Chongjian Zhou et al.   NATURE MATERIALS

Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials

(2021) Bohayra Mortazavi et al.   CARBON

A machine learning approach to predict thermal expansion of complex oxides

(2021) Jian Peng et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals

(2021) C.P. Sujith et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory and machine learning guided search for RE 2 Si 2 O 7 with targeted coefficient of thermal expansion

(2020) Mukil V. Ayyasamy et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

Electronic and Optical Properties of Quasi-1D Barium Zinc Chalcogenides Ba2ZnX3(X = S,Se,Te): A DFT Approach

(2020) Thomas Mathew et al.   SOLID STATE SCIENCES

High pressure phase of Ba2FeS3: An antiferromagnet with one-dimensional spin chains

(2020) Lei Duan et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Enhanced Thermoelectric Performance of Quaternary Cu2–2xAg2xSe1–xSx Liquid-like Chalcogenides

(2019) Mengjia Guan et al.   ACS Applied Materials & Interfaces

Thermoelectric cooler and thermoelectric generator devices: a review of present and potential applications, modeling and materials

(2019) Seyed Mohsen Pourkiaei et al.   ENERGY

Tailoring phononic, electronic, and thermoelectric properties of orthorhombic GeSe through hydrostatic pressure

(2019) Kunpeng Yuan et al.   Scientific Reports

Perspective on ab initio phonon thermal transport

(2019) Lucas Lindsay et al.   JOURNAL OF APPLIED PHYSICS

A comparative study of thermoelectric properties between bulk and monolayer SnSe

(2019) Guangqian Ding et al.   Results in Physics

Active photocatalytic water splitting solar-to-hydrogen energy conversion: Chalcogenide photocatalyst Ba 2 ZnSe 3 under visible irradiation

(2018) A.H. Reshak   APPLIED CATALYSIS B-ENVIRONMENTAL

Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4

(2018) Koushik Pal et al.   CHEMISTRY OF MATERIALS

Remarkably Enhancing Green-Excitation Efficiency for Solar Energy Utilization: Red Phosphors Ba2ZnS3:Eu2+, X– Co-Doped Halide Ions (X = Cl, Br, I)

(2017) Tingting Luo et al.   INORGANIC CHEMISTRY

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Synergistic effect by Na doping and S substitution for high thermoelectric performance of p-type MnTe

(2017) Yangyang Ren et al.   Journal of Materials Chemistry C

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe

(2016) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Visible-Light-Responsive Chalcogenide Photocatalyst Ba2ZnSe3: Crystal and Electronic Structure, Thermal, Optical, and Photocatalytic Activity

(2016) Molin Zhou et al.   INORGANIC CHEMISTRY

Thermoelectric Enhancement of Different Kinds of Metal Chalcogenides

(2016) Chao Han et al.   Advanced Energy Materials

BaCu2Se2 based compounds as promising thermoelectric materials

(2015) Jing Li et al.   DALTON TRANSACTIONS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Superior intrinsic thermoelectric performance with zT of 1.8 in single-crystal and melt-quenched highly dense Cu2-xSe bulks

(2015) Lan-ling Zhao et al.   Scientific Reports

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermoelectric Properties of the Quaternary Chalcogenides BaCu5.9STe6 and BaCu5.9SeTe6

(2014) Mohamed Oudah et al.   INORGANIC CHEMISTRY

Enhanced thermoelectric performance of chloride doped bismuth sulfide prepared by mechanical alloying and spark plasma sintering

(2013) Xueli Du et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Temperature dependent effective potential method for accurate free energy calculations of solids

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Temperature-dependent effective third-order interatomic force constants from first principles

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material

(2012) Theerayuth Plirdpring et al.   ADVANCED MATERIALS

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

High thermoelectric figure of merit in heavy hole dominated PbTe

(2011) Yanzhong Pei et al.   Energy & Environmental Science

Synthesis, processing, and thermoelectric properties of bulk nanostructured bismuth telluride (Bi2Te3)

(2011) Mohsin Saleemi et al.   JOURNAL OF MATERIALS CHEMISTRY

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Theory of enhancement of thermoelectric properties of materials with nanoinclusions

(2008) Sergey V. Faleev et al.   PHYSICAL REVIEW B

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems

(2008) Lon E. Bell   SCIENCE