Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model
P Ai, S Tang, S Bai, D Wan, W Guo, P Zhang… - Chemical Engineering …, 2024 - Elsevier
Zintl phase compounds, characterized by the traits of a phonon-glass and electron-crystal,
stand out as promising candidates for thermoelectric applications. This study delves into the …
stand out as promising candidates for thermoelectric applications. This study delves into the …
Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice …
P Ai, S Tang, D Wan, W Guo, H Wang, P Zhang… - Materials Today …, 2024 - Elsevier
Using first-principles calculations, self-consistent phonon theory and Boltzmann transport
theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) …
theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) …
Antibonding Cu (d)–Te (p) states and bonding inhomogeneity in inducing low lattice thermal conductivity and extraordinary thermoelectric properties of the layered …
S Tang, W Guo, D Wan, X Li, T Zheng… - Journal of Materials …, 2025 - pubs.rsc.org
The crystal structure, phonon, electronic transport, and thermoelectric (TE) properties of the
layered NdCuOTe material are comprehensively evaluated using first-principles calculations …
layered NdCuOTe material are comprehensively evaluated using first-principles calculations …
Low Lattice Thermal Conductivity and Anisotropic Thermal Transport Properties of the Layered BiAgOTe Material in Consideration of Four-Phonon Scattering: A First …
T Yan, Q Li, T Zheng, W Guo, D Wan, X Li… - The Journal of …, 2024 - ACS Publications
Inspired by the excellent thermal transport properties of layered BiCuOX (X= S, Se, Te)
materials, the electronic structure, mechanical, and thermal transport properties of …
materials, the electronic structure, mechanical, and thermal transport properties of …
Effects of Four-Phonon Scattering and Wave-like Phonon Tunneling Effects on Thermoelectric Properties of Mg2GeSe4 using Machine Learning
We present a machine-learning interatomic potential (MLIP) framework, which substantially
accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like …
accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like …