Honeycomb-like puckered PbSe with wide bandgap as promising thermoelectric material: a first-principles prediction

High-entropy-stabilized chalcogenides with high thermoelectric performance

(2021) Binbin Jiang et al.   SCIENCE

Power generation and thermoelectric cooling enabled by momentum and energy multiband alignments

(2021) Bingchao Qin et al.   SCIENCE

Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers

(2021) Yu Wu et al.   npj Computational Materials

High thermoelectric performance in cubic inorganic halide perovskite material AgCdX3 (X = F and Cl) from first principles

(2021) Janpreet Singh et al.   Materials Today Energy

Tuning power factors of two-dimensional Bi2O2Se nanoplates through vacancy engineering

(2021) Z. Wu et al.   Materials Today Energy

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Recent Progress of Two-Dimensional Thermoelectric Materials

(2020) Delong Li et al.   Nano-Micro Letters

Seeking new, highly effective thermoelectrics

(2020) Yu Xiao et al.   SCIENCE

KAgX (X = S, Se): High-Performance Layered Thermoelectric Materials for Medium-Temperature Applications

(2020) Xue-Liang Zhu et al.   ACS Applied Materials & Interfaces

Extremely low thermal conductivity from bismuth selenohalides with 1D soft crystal structure

(2020) Dongyang Wang et al.   Science China-Materials

Exploring the potential of lead-chalcogenide monolayers for room-temperature thermoelectric applications

(2020) Bakhtiar Ul Haq et al.   CERAMICS INTERNATIONAL

Low-temperature thermoelectric behavior and impressive optoelectronic properties of two-dimensional XI2 (X = Sn, Si): A first principle study

(2020) Atanu Betal et al.   COMPUTATIONAL MATERIALS SCIENCE

Strong interlayer coupling in two-dimensional PbSe with high thermoelectric performance

(2020) Z. P. Yin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

(2019) Xue-Liang Zhu et al.   Nanomaterials

Realizing High‐Ranged Out‐of‐Plane ZTs in N‐Type SnSe Crystals through Promoting Continuous Phase Transition

(2019) Cheng Chang et al.   Advanced Energy Materials

Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study

(2019) Xiaorui Chen et al.   ACS Omega

GeI2 monolayer: a model thermoelectric material from 300 to 600 K

(2019) Yan-Fei Hu et al.   PHILOSOPHICAL MAGAZINE

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

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

Remarkable electron and phonon band structures lead to a high thermoelectric performance ZT > 1 in earth-abundant and eco-friendly SnS crystals

(2018) Wenke He et al.   Journal of Materials Chemistry A

Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

(2018) Dongyang Wang et al.   Journal of Materials Chemistry C

The computational 2D materials database: High-throughput modeling and discovery of atomically thin crystals

(2018) Sten Haastrup et al.   2D Materials

Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe

(2018) Zhong-Zhen Luo et al.   Energy & Environmental Science

Enhancing thermoelectric performance of SnTe via stepwisely optimizing electrical and thermal transport properties

(2018) Dongyang Wang 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

Simultaneously enhancing the power factor and reducing the thermal conductivity of SnTe via introducing its analogues

(2017) Xiao Zhang et al.   Energy & Environmental Science

Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2

(2017) Manoj K. Jana et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiple Converged Conduction Bands in K2Bi8Se13: A Promising Thermoelectric Material with Extremely Low Thermal Conductivity

(2016) Yanling Pei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2016) Jiong Yang et al.   npj Computational Materials

Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility

(2016) Li-Chuan Zhang et al.   Scientific Reports

Thermoelectric Response of Bulk and Monolayer MoSe2 and WSe2

(2015) S. Kumar et al.   CHEMISTRY OF MATERIALS

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

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

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

(2015) Xiaojian Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles

(2015) Guangzhao Qin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS

(2015) Ruiqiang Guo et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2014) Li-Dong Zhao et al.   NATURE

High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures

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

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

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

(2011) Heng Wang et al.   ADVANCED MATERIALS

Exploring the doping effects of Ag in p-type PbSe compounds with enhanced thermoelectric performance

(2011) Shanyu Wang et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

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

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

Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility

(2011) Ning Wei et al.   NANOTECHNOLOGY

Microstructure-Lattice Thermal Conductivity Correlation in Nanostructured PbTe0.7S0.3Thermoelectric Materials

(2010) Jiaqing He et al.   ADVANCED FUNCTIONAL MATERIALS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Complex thermoelectric materials

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