Predicting lattice thermal conductivity from fundamental material properties using machine learning techniques
High-throughput screening and material informatics have shown a great power in the
discovery of novel materials, including batteries, high entropy alloys, and photocatalysts …
discovery of novel materials, including batteries, high entropy alloys, and photocatalysts …
Violation of the Wiedemann–Franz Law and Ultralow Thermal Conductivity of Ti3C2Tx MXene
The high electrical conductivity and good chemical stability of MXenes offer hopes for their
use in many applications, such as wearable electronics, energy storage, and …
use in many applications, such as wearable electronics, energy storage, and …
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X= P, As, Sb, Bi)
Antiperovskite materials have garnered significant attention due to their rich array of physical
properties. In this study, we undertake a theoretical exploration into the phase stabilities, and …
properties. In this study, we undertake a theoretical exploration into the phase stabilities, and …
First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X= Pr, Nd, and Pm) hexagonal oxides
The density functional theory (DFT) studies are made to calculate the electronic, magnetic,
and transport characteristics of potassium lanthanide KXO2 (X= Pr, Nd, and Pm) oxides …
and transport characteristics of potassium lanthanide KXO2 (X= Pr, Nd, and Pm) oxides …
High Thermoelectric Performance of Al2X2Se2 (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity
Recently, a class of thermoelectric (TE) materials with a FeOCl-type layered structure have
been reported, such as GaOI, InOI, and TaCX (X= Cl, Br, I). These reports simulated further …
been reported, such as GaOI, InOI, and TaCX (X= Cl, Br, I). These reports simulated further …
Monolayer Sc2I2S2: An Excellent n-Type Thermoelectric Material with Significant Anisotropy
In recent years, FeOCl-type monolayers regarded as promising thermoelectrics (TE) have
attracted a lot of attention. On the basis of first-principles calculations, this work reports …
attracted a lot of attention. On the basis of first-principles calculations, this work reports …
The role of interstitial Cu on thermoelectric properties of ZrNiSn half-Heusler compounds
The density functional theory (DFT) calculations and experiments have confirmed that in the
ABC-type half-Heusler compounds, the 3d elements occupying the B position are natural …
ABC-type half-Heusler compounds, the 3d elements occupying the B position are natural …
Phonon dispersion of buckled two-dimensional GaN
Z Zhang, T Wang, H Jiang, X Xu, J Wang… - Nature …, 2024 - nature.com
Group-III nitride semiconductors such as GaN have various important applications based on
their three-dimensional form. Previous work has demonstrated the realization of buckled two …
their three-dimensional form. Previous work has demonstrated the realization of buckled two …
Thermal transport and mechanical properties of layered oxychalcogenides LaCuOX (X= S, Se, and Te)
Layered LaCuOX (X= S, Se, and Te) have great potential for high-performance photoelectric
(PE) applications, while little is known about their mechanical and thermal properties. The …
(PE) applications, while little is known about their mechanical and thermal properties. The …
Optical–Acoustic Phonon Hybridization Enhanced Thermoelectric Performance in a 1T′ Phase OsTe2 Monolayer
SZ Huang, JX Guo, BY Wang, HD Yang… - ACS Applied Energy …, 2022 - ACS Publications
A comprehensive study for thermoelectric (TE) properties of the OsTe2 monolayer with a
1T′ phase structure is presented, which is a two-dimensional transition metal …
1T′ phase structure is presented, which is a two-dimensional transition metal …