Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca 3 XN (X= P, As, Sb, Bi) compounds
In this work, we employ density functional theory (DFT) calculations to systematically
investigate the thermal and electronic transport properties as well as the thermoelectric …
investigate the thermal and electronic transport properties as well as the thermoelectric …
Two-dimensional AlXY (X= S, Se, and Y= Cl, Br, I) monolayers: promising photocatalysts for water splitting with high-anisotropic carrier mobilities
L Pan, T Zhang, CE Hu, XR Chen… - Journal of Materials …, 2022 - pubs.rsc.org
We report a new group of two-dimensional (2D) AlXY (X= S, Se, and Y= Cl, Br, I) monolayers
by means of first-principles calculations. These AlXY monolayers were found to possess …
by means of first-principles calculations. These AlXY monolayers were found to possess …
Novel 2D ferroelastic SnNX (X= Cl, Br) monolayers with anisotropic high carrier mobility and excellent thermoelectric transport properties
X Liu, L Li, C Yang, C Bai, J Li - Journal of Materials Chemistry A, 2023 - pubs.rsc.org
In recent years, layered FeOCl-type materials have attracted considerable attention for their
excellent thermoelectric properties. The electronic structure and thermoelectric properties of …
excellent thermoelectric properties. The electronic structure and thermoelectric properties of …
Enhancing phonon thermal transport in 2H-CrX 2 (X= S and Se) monolayers through robust bonding interactions
Inspired by the groundbreaking discovery of the 2H-MoS2 monolayer with outstanding
physical properties, the electronic structure, structural stability, and thermal transport of 2H …
physical properties, the electronic structure, structural stability, and thermal transport of 2H …
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 …
Two-dimensional buckling structure induces the ultra-low thermal conductivity: a comparative study of the group GaX (X= N, P, As)
With the successful synthesis of the two-dimensional (2D) gallium nitride (GaN) in a planar
honeycomb structure, the phonon transport properties of 2D GaN have been reported …
honeycomb structure, the phonon transport properties of 2D GaN have been reported …
First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds
J Yang, Z Yang, X Wang, Y Chen, Y Xu… - ACS Applied Energy …, 2023 - ACS Publications
Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been
the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi …
the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi …
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 …
Structural, elastic, phononic, optical and electronic properties investigation of two-dimensional XIS (X= Al, Ga, In) for photocatalytic water splitting
Abstract Two-dimensional (2D) materials have been widely developed due to their attractive
properties. Here, by using density functional theory (DFT) calculations, for the first time, we …
properties. Here, by using density functional theory (DFT) calculations, for the first time, we …
Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer
SZ Huang, CG Fang, QY Feng, BY Wang, HD Yang… - Langmuir, 2023 - ACS Publications
Thermoelectric (TE) performance of the Janus ZrSSe monolayer under biaxial strain is
systematically explored by the first-principles approach and Boltzmann transport theory. Our …
systematically explored by the first-principles approach and Boltzmann transport theory. Our …