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

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

Synthesis, Bottom up Assembly and Thermoelectric Properties of Sb-Doped PbS Nanocrystal Building Blocks

(2021) Doris Cadavid et al.   Materials

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

(2021) Tong Xing et al.   ADVANCED MATERIALS

Thermal Conductivity of Silicate Liquid Determined by Machine Learning Potentials

(2021) Jie Deng et al.   GEOPHYSICAL RESEARCH LETTERS

Thermoelectric and optical properties of 2D hexagonal Dirac material Be3X2 (X = C, Si, Ge, Sn): A density functional theory study

(2021) Subhadip Nath   JOURNAL OF APPLIED PHYSICS

Thermoelectric properties of the SnS monolayer: Fully ab initio and accelerated calculations

(2021) Raveena Gupta et al.   JOURNAL OF APPLIED PHYSICS

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

(2021) Chongjian Zhou et al.   NATURE MATERIALS

Performance Analysis and Optimization of a SnSe-Based Thermoelectric Generator

(2021) Monikuntala Bhattacharya et al.   ACS Applied Energy Materials

Impressive Thermoelectric Figure of Merit in Two-Dimensional Tetragonal Pnictogens: a Combined First-Principles and Machine-Learning Approach

(2021) Supriya Ghosal et al.   ACS Applied Materials & Interfaces

Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials

(2021) Saeed Arabha et al.   JOURNAL OF APPLIED PHYSICS

Electrocaloric effects in monolayer germanium sulfide: A study by molecular dynamics simulations and thermodynamic analyses

(2020) Jin Zhang   JOURNAL OF APPLIED PHYSICS

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

(2020) Bohayra Mortazavi et al.   Applied Materials Today

Compositional Fluctuations Locked by Athermal Transformation Yielding High Thermoelectric Performance in GeTe

(2020) Yi‐Fen Tsai et al.   ADVANCED MATERIALS

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

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

Promising high-temperature thermoelectric response of bismuth oxybromide

(2020) Deobrat Singh et al.   Results in Physics

Thermal transport properties in monolayer GeS

(2019) Yongqing Wang et al.   PHYSICS LETTERS A

Exploring Novel Flat-Band Polymorphs of Single-Layered Germanium Sulfide for High-Efficiency Thermoelectric Applications

(2019) Bakhtiar Ul Haq et al.   Journal of Physical Chemistry C

A comparative study of thermoelectric properties between bulk and monolayer SnSe

(2019) Guangqian Ding et al.   Results in Physics

Manipulation of Band Structure and Interstitial Defects for Improving Thermoelectric SnTe

(2018) Jing Tang et al.   ADVANCED FUNCTIONAL MATERIALS

Suppression of bipolar conduction via bandgap engineering for enhanced thermoelectric performance of p-type Bi 0.4 Sb 1.6 Te 3 alloys

(2018) Hyun-Sik Kim et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Realizing High Thermoelectric Performance in p-Type SnSe through Crystal Structure Modification

(2018) Bingchao Qin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

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

(2017) Aamir Shafique et al.   Scientific Reports

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe

(2016) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Synergistically optimized electrical and thermal transport properties of SnTe via alloying high-solubility MnTe

(2015) Haijun Wu et al.   Energy & Environmental Science

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Enhanced thermoelectric performance of layered SnS crystals: the synergetic effect of temperature and carrier concentration

(2015) Bao-Zhen Sun et al.   RSC Advances

High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds

(2015) Guangqian Ding et al.   Scientific Reports

Thermoelectric conversion efficiency in IV-VI semiconductors with reduced thermal conductivity

(2015) Akihiro Ishida et al.   AIP Advances

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

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

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

(2014) Li-Dong Zhao et al.   NATURE

Large Seebeck Coefficients of Fe2TiSn and Fe2TiSi: First-Principles Study

(2013) Shin Yabuuchi et al.   Applied Physics Express

High thermoelectric performance by resonant dopant indium in nanostructured SnTe

(2013) Q. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High-performance bulk thermoelectrics with all-scale hierarchical architectures

(2012) Kanishka Biswas et al.   NATURE

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Nanostructured Thermoelectrics: The New Paradigm?†

(2009) Mercouri G. Kanatzidis   CHEMISTRY OF MATERIALS

Bulk nanostructured thermoelectric materials: current research and future prospects

(2009) A. J. Minnich et al.   Energy & Environmental Science

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

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

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States

(2008) J. P. Heremans et al.   SCIENCE