High thermoelectric performance induced by strong anharmonicity in ternary Li-based chalcogenides
L Cheng, M Li, L Zhang, H Wang - Physical Review B, 2024 - APS
Thermoelectric materials enable heat-to-electricity conversion, while its efficiency has so far
been restricted by the dimensionless figure of merit (ZT). In this study, we employ first …
been restricted by the dimensionless figure of merit (ZT). In this study, we employ first …
Giant thermoelectric effect governed by unique two-dimensional electronic structure and strong anharmonicity in layered nitrides
M Yao, M Li, L Zhang, H Wang - Physical Review B, 2024 - APS
Layered complex nitrides have emerged as a novel class of thermoelectric materials due to
their unique geometrical and electronic structures. In this work, we employ density functional …
their unique geometrical and electronic structures. In this work, we employ density functional …
Rattling-Induced Ultralow Lattice Thermal Conductivity Leads to High Thermoelectric Performance in GaAgSnSe4 and InAgGeSe4
The thermal and electronic transport properties of Ag-based quaternary compounds,
GaAgSnSe4 and InAgGeSe4, have been explored by using density functional theory and …
GaAgSnSe4 and InAgGeSe4, have been explored by using density functional theory and …
Understanding the origin of the high thermoelectric figure of merit of Zintl-phase KCaBi
Herein, we have investigated the unexplored thermoelectric properties of Zintl-phase KCaBi
using first-principles calculation and the solution of the Boltzmann transport equation. KCaBi …
using first-principles calculation and the solution of the Boltzmann transport equation. KCaBi …
Two-dimensional Li-based ternary chalcogenides LiMTe2 (M= Al, Ga, and In): Promising high-temperature thermoelectric materials
L Liu, DQ Xie, H Liang, ZG Li, HZ Guo - Vacuum, 2024 - Elsevier
High-efficiency thermoelectric materials require two essential characteristics; low lattice
thermal conductivity (κ l) and high power factor (PF). Although group-III chalcogenides …
thermal conductivity (κ l) and high power factor (PF). Although group-III chalcogenides …
DFT study of structural, elastic and optoelectronic properties of binary X2Se (X= Cd, Zn) chalcogenides
A Ullah, N Rahman, M Husain, WM Almalki… - Inorganic Chemistry …, 2025 - Elsevier
This paper investigates the structural, electronic, optical, and elastic properties of the
transition-metal-based binary chalcogenides X 2 Se (X= Cd, Zn) using Density Functional …
transition-metal-based binary chalcogenides X 2 Se (X= Cd, Zn) using Density Functional …